2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid

C29H34O4 — CID 23221681

IUPAC2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1C
InChIInChI=1S/C29H34O4/c1-18-12-19(2)14-22(13-18)17-25(28(30)31)29(5,23-8-10-26(32-6)20(3)15-23)24-9-11-27(33-7)21(4)16-24/h8-16,25H,17H2,1-7H3,(H,30,31)
InChIKeyDMTGPLWHQHPHHE-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.19
Rot. Bonds8

About 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid

2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid (PubChem CID 23221681) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
PubChem CID23221681
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
SMILESCOc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1C
InChIInChI=1S/C29H34O4/c1-18-12-19(2)14-22(13-18)17-25(28(30)31)29(5,23-8-10-26(32-6)20(3)15-23)24-9-11-27(33-7)21(4)16-24/h8-16,25H,17H2,1-7H3,(H,30,31)
InChIKeyDMTGPLWHQHPHHE-UHFFFAOYSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid
CID 77323268
2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
CID 23221685
methyl 2-(4-methoxy-3-methylphenyl)-2-methylpropanoate
CID 116963053
2-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 82098466
(2R)-2-(4-methoxy-3-methylphenyl)butan-2-ol
CID 97294196
2-(4-methoxy-3-methylphenyl)butan-2-amine
CID 82469033
2-(4-methoxy-3-methylphenyl)-2-methylpropan-1-ol
CID 82125771
1-methoxy-4-(2-methoxypropan-2-yl)-2-methylbenzene
CID 20723728
1,1-bis(4-methoxy-3-methylphenyl)-2-phenylethanol
CID 57233562
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid (CID 23221681) is 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid is COc1ccc(C(C)(c2ccc(OC)c(C)c2)C(Cc2cc(C)cc(C)c2)C(=O)O)cc1C.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
The InChIKey is DMTGPLWHQHPHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-18-12-19(2)14-22(13-18)17-25(28(30)31)29(5,23-8-10-26(32-6)20(3)15-23)24-9-11-27(33-7)21(4)16-24/h8-16,25H,17H2,1-7H3,(H,30,31).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid?
2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-3,3-bis(4-methoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 23221681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).