2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid

C31H30O4 — CID 140989107

IUPAC2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid
SMILESCOc1ccc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H30O4/c1-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)28(30(32)33)20-24-18-19-27(34-2)21-29(24)35-22-23-12-6-3-7-13-23/h3-19,21,28H,20,22H2,1-2H3,(H,32,33)
InChIKeyMNFWOCINVOOSMI-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.52
Rot. Bonds10

About 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid

2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid (PubChem CID 140989107) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid
PubChem CID140989107
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid
SMILESCOc1ccc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H30O4/c1-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)28(30(32)33)20-24-18-19-27(34-2)21-29(24)35-22-23-12-6-3-7-13-23/h3-19,21,28H,20,22H2,1-2H3,(H,32,33)
InChIKeyMNFWOCINVOOSMI-UHFFFAOYSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
3-[4-methoxy-2-(2-phenylethoxy)phenyl]-2-phenylpropanoic acid
CID 22683722
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
2,4-dimethoxy-1-[3-[2-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyphenyl]propyl]benzene
CID 139826525
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
1-[2-(hydroxymethyl)-5-methoxyphenoxy]-2-phenylpropan-2-ol
CID 62374358
(5-methoxy-2-phenylmethoxyphenyl)methyl-triphenylphosphanium
CID 122368996

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid?
The IUPAC name of 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid (CID 140989107) is 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid?
The canonical SMILES for 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid is COc1ccc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid?
The InChIKey is MNFWOCINVOOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)28(30(32)33)20-24-18-19-27(34-2)21-29(24)35-22-23-12-6-3-7-13-23/h3-19,21,28H,20,22H2,1-2H3,(H,32,33).
What are the key properties of 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid?
2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid has a molecular weight of 466.58 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-phenylmethoxyphenyl)methyl]-3,3-diphenylbutanoic acid is sourced from PubChem (CID 140989107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).