(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene

C35H37BrO6 — CID 143780104

IUPAC(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
SMILESC=C(/C=C\C(=C/C)\C=C1\c2c(Br)c(OC)cc(OC)c2C(c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1)OC
InChIInChI=1S/C35H37BrO6/c1-9-22(11-10-21(2)37-3)16-28-31(24-17-26(39-5)19-27(18-24)40-6)32(23-12-14-25(38-4)15-13-23)34-29(41-7)20-30(42-8)35(36)33(28)34/h9-20,31-32H,2H2,1,3-8H3/b11-10-,22-9+,28-16+/t31-,32?/m1/s1
InChIKeyGFSSPLGLPQQWDQ-XILCCISWSA-N
MW633.58 g/mol
LogP8.47
Rot. Bonds11

About (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene

(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (PubChem CID 143780104) has the molecular formula C35H37BrO6 and a molecular weight of 633.58 g/mol. Its IUPAC name is (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.

Molecular Properties

Compound Name(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
PubChem CID143780104
Molecular FormulaC35H37BrO6
Molecular Weight633.58 g/mol
Exact Mass632.18
IUPAC Name(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
SMILESC=C(/C=C\C(=C/C)\C=C1\c2c(Br)c(OC)cc(OC)c2C(c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1)OC
InChIInChI=1S/C35H37BrO6/c1-9-22(11-10-21(2)37-3)16-28-31(24-17-26(39-5)19-27(18-24)40-6)32(23-12-14-25(38-4)15-13-23)34-29(41-7)20-30(42-8)35(36)33(28)34/h9-20,31-32H,2H2,1,3-8H3/b11-10-,22-9+,28-16+/t31-,32?/m1/s1
InChIKeyGFSSPLGLPQQWDQ-XILCCISWSA-N
XLogP8.47
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The IUPAC name of (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (CID 143780104) is (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.
What is the SMILES notation for (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The canonical SMILES for (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is C=C(/C=C\C(=C/C)\C=C1\c2c(Br)c(OC)cc(OC)c2C(c2ccc(OC)cc2)[C@@H]1c1cc(OC)cc(OC)c1)OC.
What is the InChIKey of (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The InChIKey is GFSSPLGLPQQWDQ-XILCCISWSA-N. The full InChI is InChI=1S/C35H37BrO6/c1-9-22(11-10-21(2)37-3)16-28-31(24-17-26(39-5)19-27(18-24)40-6)32(23-12-14-25(38-4)15-13-23)34-29(41-7)20-30(42-8)35(36)33(28)34/h9-20,31-32H,2H2,1,3-8H3/b11-10-,22-9+,28-16+/t31-,32?/m1/s1.
What are the key properties of (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
(2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene has a molecular weight of 633.58 g/mol, XLogP of 8.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-4-bromo-2-(3,5-dimethoxyphenyl)-3-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienylidene]-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is sourced from PubChem (CID 143780104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).