2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid

C27H22O3 — CID 44581654

IUPAC2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccccc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H22O3/c1-19-21(15-9-16-22(19)27(28)29)23-12-5-6-13-24(23)25-14-7-8-17-26(25)30-18-20-10-3-2-4-11-20/h2-17H,18H2,1H3,(H,28,29)
InChIKeyLSBGIQMBMUUPQP-UHFFFAOYSA-N
MW394.47 g/mol
LogP6.61
Rot. Bonds6

About 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid

2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid (PubChem CID 44581654) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid
PubChem CID44581654
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccccc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C27H22O3/c1-19-21(15-9-16-22(19)27(28)29)23-12-5-6-13-24(23)25-14-7-8-17-26(25)30-18-20-10-3-2-4-11-20/h2-17H,18H2,1H3,(H,28,29)
InChIKeyLSBGIQMBMUUPQP-UHFFFAOYSA-N
XLogP6.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid?
The IUPAC name of 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid (CID 44581654) is 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid is Cc1c(C(=O)O)cccc1-c1ccccc1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid?
The InChIKey is LSBGIQMBMUUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c1-19-21(15-9-16-22(19)27(28)29)23-12-5-6-13-24(23)25-14-7-8-17-26(25)30-18-20-10-3-2-4-11-20/h2-17H,18H2,1H3,(H,28,29).
What are the key properties of 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid?
2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid has a molecular weight of 394.47 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2-phenylmethoxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 44581654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).