2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid

C29H34O6 — CID 77323268

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1C
InChIInChI=1S/C29H34O6/c1-18-14-21(9-12-24(18)32-4)29(3,22-10-13-25(33-5)19(2)15-22)23(28(30)31)16-20-8-11-26(34-6)27(17-20)35-7/h8-15,17,23H,16H2,1-7H3,(H,30,31)
InChIKeyOYWSZHMUYCOBKF-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.59
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid

2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid (PubChem CID 77323268) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
PubChem CID77323268
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1C
InChIInChI=1S/C29H34O6/c1-18-14-21(9-12-24(18)32-4)29(3,22-10-13-25(33-5)19(2)15-22)23(28(30)31)16-20-8-11-26(34-6)27(17-20)35-7/h8-15,17,23H,16H2,1-7H3,(H,30,31)
InChIKeyOYWSZHMUYCOBKF-UHFFFAOYSA-N
XLogP5.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
CID 23221681
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid (CID 77323268) is 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid is COc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2ccc(OC)c(OC)c2)C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is OYWSZHMUYCOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-18-14-21(9-12-24(18)32-4)29(3,22-10-13-25(33-5)19(2)15-22)23(28(30)31)16-20-8-11-26(34-6)27(17-20)35-7/h8-15,17,23H,16H2,1-7H3,(H,30,31).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 77323268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).