(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)

C102H90Cl5I2N5O24 — CID 158172787

IUPAC(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)
SMILESC=CCc1cc(CO)cc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cc(CO)cc2c1O[C@@H](c1ccccc1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C26H23ClINO6.C25H21ClINO5.C19H18ClNO5.2C16H14ClNO4/c1-2-6-18-11-17(14-30)12-20-23(18)35-25(26(27,24(20)31)29(32)33)19-9-10-22(21(28)13-19)34-15-16-7-4-3-5-8-16;1-2-7-17-10-6-11-19-22(17)33-24(25(26,23(19)29)28(30)31)18-12-13-21(20(27)14-18)32-15-16-8-4-3-5-9-16;1-2-6-14-9-12(11-22)10-15-16(14)26-18(13-7-4-3-5-8-13)19(20,17(15)23)21(24)25;2*1-10-6-8-11(9-7-10)15-16(17,18(20)21)14(19)12-4-2-3-5-13(12)22-15/h2-5,7-13,24-25,30-31H,1,6,14-15H2;2-6,8-14,23-24,29H,1,7,15H2;2-5,7-10,17-18,22-23H,1,6,11H2;2*2-9,14-15,19H,1H3/t24-,25-,26+;23-,24-,25+;17-,18-,19+;2*14-,15-,16+/m00000/s1
InChIKeyFXQRWTSLWXMNPX-PDBHWSSFSA-N
MW2200.93 g/mol
LogP21.48
Rot. Bonds24

About (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)

(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) (PubChem CID 158172787) has the molecular formula C102H90Cl5I2N5O24 and a molecular weight of 2200.93 g/mol. Its IUPAC name is (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol).

Molecular Properties

Compound Name(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)
PubChem CID158172787
Molecular FormulaC102H90Cl5I2N5O24
Molecular Weight2200.93 g/mol
Exact Mass2197.25
IUPAC Name(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)
SMILESC=CCc1cc(CO)cc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cc(CO)cc2c1O[C@@H](c1ccccc1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C26H23ClINO6.C25H21ClINO5.C19H18ClNO5.2C16H14ClNO4/c1-2-6-18-11-17(14-30)12-20-23(18)35-25(26(27,24(20)31)29(32)33)19-9-10-22(21(28)13-19)34-15-16-7-4-3-5-8-16;1-2-7-17-10-6-11-19-22(17)33-24(25(26,23(19)29)28(30)31)18-12-13-21(20(27)14-18)32-15-16-8-4-3-5-9-16;1-2-6-14-9-12(11-22)10-15-16(14)26-18(13-7-4-3-5-8-13)19(20,17(15)23)21(24)25;2*1-10-6-8-11(9-7-10)15-16(17,18(20)21)14(19)12-4-2-3-5-13(12)22-15/h2-5,7-13,24-25,30-31H,1,6,14-15H2;2-6,8-14,23-24,29H,1,7,15H2;2-5,7-10,17-18,22-23H,1,6,11H2;2*2-9,14-15,19H,1H3/t24-,25-,26+;23-,24-,25+;17-,18-,19+;2*14-,15-,16+/m00000/s1
InChIKeyFXQRWTSLWXMNPX-PDBHWSSFSA-N
XLogP21.48
TPSA421.92 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002200.93
LogP ≤ 521.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)?
The IUPAC name of (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) (CID 158172787) is (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol).
What is the SMILES notation for (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)?
The canonical SMILES for (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) is C=CCc1cc(CO)cc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cc(CO)cc2c1O[C@@H](c1ccccc1)[C@](Cl)([N+](=O)[O-])[C@H]2O.C=CCc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)c(I)c1)[C@](Cl)([N+](=O)[O-])[C@H]2O.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.Cc1ccc([C@@H]2Oc3ccccc3[C@H](O)[C@@]2(Cl)[N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)?
The InChIKey is FXQRWTSLWXMNPX-PDBHWSSFSA-N. The full InChI is InChI=1S/C26H23ClINO6.C25H21ClINO5.C19H18ClNO5.2C16H14ClNO4/c1-2-6-18-11-17(14-30)12-20-23(18)35-25(26(27,24(20)31)29(32)33)19-9-10-22(21(28)13-19)34-15-16-7-4-3-5-8-16;1-2-7-17-10-6-11-19-22(17)33-24(25(26,23(19)29)28(30)31)18-12-13-21(20(27)14-18)32-15-16-8-4-3-5-9-16;1-2-6-14-9-12(11-22)10-15-16(14)26-18(13-7-4-3-5-8-13)19(20,17(15)23)21(24)25;2*1-10-6-8-11(9-7-10)15-16(17,18(20)21)14(19)12-4-2-3-5-13(12)22-15/h2-5,7-13,24-25,30-31H,1,6,14-15H2;2-6,8-14,23-24,29H,1,7,15H2;2-5,7-10,17-18,22-23H,1,6,11H2;2*2-9,14-15,19H,1H3/t24-,25-,26+;23-,24-,25+;17-,18-,19+;2*14-,15-,16+/m00000/s1.
What are the key properties of (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol)?
(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) has a molecular weight of 2200.93 g/mol, XLogP of 21.48, 24 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-chloro-6-(hydroxymethyl)-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-6-(hydroxymethyl)-3-nitro-2-phenyl-8-prop-2-enyl-2,4-dihydrochromen-4-ol;(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol) is sourced from PubChem (CID 158172787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).