2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid

C22H18O4 — CID 11717189

IUPAC2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)
InChIKeyXPAYPQXQKZWIEL-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.65
Rot. Bonds6

About 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid

2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid (PubChem CID 11717189) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid
PubChem CID11717189
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24)
InChIKeyXPAYPQXQKZWIEL-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid?
The IUPAC name of 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid (CID 11717189) is 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid is Cc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid?
The InChIKey is XPAYPQXQKZWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-15-13-16(14-21(23)24)7-12-20(15)22(25)17-8-10-19(11-9-17)26-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid?
2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-phenoxybenzoyl)phenyl]acetic acid is sourced from PubChem (CID 11717189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).