2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid

C21H18O3 — CID 53228681

IUPAC2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H18O3/c1-15-19(11-6-12-20(15)21(22)23)17-9-5-10-18(13-17)24-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
InChIKeyHLCBIFUMEKDSFO-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.94
Rot. Bonds5

About 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid

2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid (PubChem CID 53228681) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
PubChem CID53228681
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H18O3/c1-15-19(11-6-12-20(15)21(22)23)17-9-5-10-18(13-17)24-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
InChIKeyHLCBIFUMEKDSFO-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid?
The IUPAC name of 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid (CID 53228681) is 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid is Cc1c(C(=O)O)cccc1-c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid?
The InChIKey is HLCBIFUMEKDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-15-19(11-6-12-20(15)21(22)23)17-9-5-10-18(13-17)24-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23).
What are the key properties of 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid?
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid is sourced from PubChem (CID 53228681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).