(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one

C32H30O6 — CID 127031316

IUPAC(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H30O6/c1-34-24-14-22(15-25(16-24)35-2)30-29(31-27(32(30)33)17-26(36-3)18-28(31)37-4)21-10-12-23(13-11-21)38-19-20-8-6-5-7-9-20/h5-18,29-30H,19H2,1-4H3/t29-,30-/m0/s1
InChIKeyHUICMCYXISOHRC-KYJUHHDHSA-N
MW510.59 g/mol
LogP6.41
Rot. Bonds9

About (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one

(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one (PubChem CID 127031316) has the molecular formula C32H30O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
PubChem CID127031316
Molecular FormulaC32H30O6
Molecular Weight510.59 g/mol
Exact Mass510.20
IUPAC Name(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
SMILESCOc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C32H30O6/c1-34-24-14-22(15-25(16-24)35-2)30-29(31-27(32(30)33)17-26(36-3)18-28(31)37-4)21-10-12-23(13-11-21)38-19-20-8-6-5-7-9-20/h5-18,29-30H,19H2,1-4H3/t29-,30-/m0/s1
InChIKeyHUICMCYXISOHRC-KYJUHHDHSA-N
XLogP6.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
CID 102036173
(4-phenylmethoxyphenyl)phosphanyl-(2,4,6-trimethoxyphenyl)methanone
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1-ethyl-2-methoxy-4-phenylmethoxybenzene
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CID 123516675
CID 123516675
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
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3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one (CID 127031316) is (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one is COc1cc(OC)cc([C@@H]2C(=O)c3cc(OC)cc(OC)c3[C@H]2c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one?
The InChIKey is HUICMCYXISOHRC-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H30O6/c1-34-24-14-22(15-25(16-24)35-2)30-29(31-27(32(30)33)17-26(36-3)18-28(31)37-4)21-10-12-23(13-11-21)38-19-20-8-6-5-7-9-20/h5-18,29-30H,19H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one?
(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one has a molecular weight of 510.59 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 127031316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).