(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol

C22H24ClNO5 — CID 23834674

IUPAC(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(C)=C/c1ccc(O)cc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24ClNO5/c1-3-19(22(27)15-5-8-17(9-6-15)24(28)29)21(26)11-4-14(2)12-16-7-10-18(25)13-20(16)23/h3,5-10,12-13,19,21-22,25-27H,1,4,11H2,2H3/b14-12+/t19-,21-,22-/m1/s1
InChIKeyKVSLDURSJPYLMS-CBVBUBJSSA-N
MW417.89 g/mol
LogP5.03
Rot. Bonds9

About (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol

(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol (PubChem CID 23834674) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol.

Molecular Properties

Compound Name(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol
PubChem CID23834674
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol
SMILESC=C[C@H]([C@H](O)CC/C(C)=C/c1ccc(O)cc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24ClNO5/c1-3-19(22(27)15-5-8-17(9-6-15)24(28)29)21(26)11-4-14(2)12-16-7-10-18(25)13-20(16)23/h3,5-10,12-13,19,21-22,25-27H,1,4,11H2,2H3/b14-12+/t19-,21-,22-/m1/s1
InChIKeyKVSLDURSJPYLMS-CBVBUBJSSA-N
XLogP5.03
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,6E)-6-[(2-chloro-4-hydroxyphenyl)methylidene]-2-ethenyl-1-(4-nitrophenyl)nonane-1,3-diol
CID 23863005
(2S,3R,4R,7E)-7-[(2-chloro-4-hydroxyphenyl)methylidene]-3-ethenyl-1-phenylmethoxydecane-2,4-diol
CID 23946800
(1R,2S)-2-ethyl-1-(4-nitrophenyl)but-3-en-1-ol
CID 135038738
(Z,2S,3R,4R)-8-(2-chloro-4-hydroxyphenyl)-3-ethenyl-7-pyridin-2-yloct-7-ene-1,2,4-triol
CID 135757708
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918392
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
CID 23973870
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
CID 143919567
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707

Frequently Asked Questions

What is the IUPAC name of (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol?
The IUPAC name of (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol (CID 23834674) is (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol.
What is the SMILES notation for (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol?
The canonical SMILES for (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol is C=C[C@H]([C@H](O)CC/C(C)=C/c1ccc(O)cc1Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol?
The InChIKey is KVSLDURSJPYLMS-CBVBUBJSSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-3-19(22(27)15-5-8-17(9-6-15)24(28)29)21(26)11-4-14(2)12-16-7-10-18(25)13-20(16)23/h3,5-10,12-13,19,21-22,25-27H,1,4,11H2,2H3/b14-12+/t19-,21-,22-/m1/s1.
What are the key properties of (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol?
(E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol has a molecular weight of 417.89 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2R,3R)-7-(2-chloro-4-hydroxyphenyl)-2-ethenyl-6-methyl-1-(4-nitrophenyl)hept-6-ene-1,3-diol is sourced from PubChem (CID 23834674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).