(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane

C55H49Cl3IN3O13 — CID 161349580

IUPAC(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane
SMILESC.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.O=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccc(OCc2ccccc2)c(I)c1
InChIInChI=1S/C22H17ClINO5.2C16H14ClNO4.CH4/c23-22(25(27)28)20(26)16-8-4-5-9-18(16)30-21(22)15-10-11-19(17(24)12-15)29-13-14-6-2-1-3-7-14;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;/h1-12,20-21,26H,13H2;2*2-9,14-15,19H,1H3;1H4/t20-,21-,22+;2*14-,15-,16+;/m000./s1
InChIKeyVNTIWHJHMYFVGF-CHSMWMRUSA-N
MW1193.27 g/mol
LogP12.63
Rot. Bonds9

About (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane

(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane (PubChem CID 161349580) has the molecular formula C55H49Cl3IN3O13 and a molecular weight of 1193.27 g/mol. Its IUPAC name is (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane.

Molecular Properties

Compound Name(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane
PubChem CID161349580
Molecular FormulaC55H49Cl3IN3O13
Molecular Weight1193.27 g/mol
Exact Mass1191.14
IUPAC Name(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane
SMILESC.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.O=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccc(OCc2ccccc2)c(I)c1
InChIInChI=1S/C22H17ClINO5.2C16H14ClNO4.CH4/c23-22(25(27)28)20(26)16-8-4-5-9-18(16)30-21(22)15-10-11-19(17(24)12-15)29-13-14-6-2-1-3-7-14;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;/h1-12,20-21,26H,13H2;2*2-9,14-15,19H,1H3;1H4/t20-,21-,22+;2*14-,15-,16+;/m000./s1
InChIKeyVNTIWHJHMYFVGF-CHSMWMRUSA-N
XLogP12.63
TPSA227.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.27
LogP ≤ 512.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane with MolForge

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Related Compounds

(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
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643
3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-8-prop-2-enyl-2H-chromen-4-one
CID 51033545
sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
CID 173277096
1-[(2S,3S,4S)-3,6-dichloro-4-hydroxy-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-8-yl]-2-hydroxyethanone
CID 71142790
4-methyl-2-(2-nitrocyclopropyl)-1-phenylmethoxybenzene
CID 154972368
(2S)-2-(3-methoxy-4-phenylmethoxyphenyl)-3-nitro-2H-chromene
CID 1102751
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
1-iodo-2-[(4-methylphenyl)methoxy]benzene
CID 63530114
(6S,6aR,10aR)-7-amino-10-methyl-6-(4-methylphenyl)-6a-nitro-9-phenyl-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
CID 71504659
(2R,3S)-2-[3,4-bis(phenylmethoxy)phenyl]-7-methyl-5-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 90393387

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane?
The IUPAC name of (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane (CID 161349580) is (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane.
What is the SMILES notation for (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane?
The canonical SMILES for (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane is C.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.O=[N+]([O-])[C@]1(Cl)[C@@H](O)c2ccccc2O[C@H]1c1ccc(OCc2ccccc2)c(I)c1.
What is the InChIKey of (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane?
The InChIKey is VNTIWHJHMYFVGF-CHSMWMRUSA-N. The full InChI is InChI=1S/C22H17ClINO5.2C16H14ClNO4.CH4/c23-22(25(27)28)20(26)16-8-4-5-9-18(16)30-21(22)15-10-11-19(17(24)12-15)29-13-14-6-2-1-3-7-14;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;/h1-12,20-21,26H,13H2;2*2-9,14-15,19H,1H3;1H4/t20-,21-,22+;2*14-,15-,16+;/m000./s1.
What are the key properties of (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane?
(2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane has a molecular weight of 1193.27 g/mol, XLogP of 12.63, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-chloro-2-(3-iodo-4-phenylmethoxyphenyl)-3-nitro-2,4-dihydrochromen-4-ol;bis((2S,3S,4S)-3-chloro-2-(4-methylphenyl)-3-nitro-2,4-dihydrochromen-4-ol);methane is sourced from PubChem (CID 161349580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).