3-ethoxy-4-methoxy-5-phenylbenzoic acid

C16H16O4 — CID 16768595

IUPAC3-ethoxy-4-methoxy-5-phenylbenzoic acid
SMILESCCOc1cc(C(=O)O)cc(-c2ccccc2)c1OC
InChIInChI=1S/C16H16O4/c1-3-20-14-10-12(16(17)18)9-13(15(14)19-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyAYWAWYPIXGAQHW-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.46
Rot. Bonds5

About 3-ethoxy-4-methoxy-5-phenylbenzoic acid

3-ethoxy-4-methoxy-5-phenylbenzoic acid (PubChem CID 16768595) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-ethoxy-4-methoxy-5-phenylbenzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-methoxy-5-phenylbenzoic acid
PubChem CID16768595
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-ethoxy-4-methoxy-5-phenylbenzoic acid
SMILESCCOc1cc(C(=O)O)cc(-c2ccccc2)c1OC
InChIInChI=1S/C16H16O4/c1-3-20-14-10-12(16(17)18)9-13(15(14)19-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyAYWAWYPIXGAQHW-UHFFFAOYSA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methoxy-5-phenylbenzoic acid?
The IUPAC name of 3-ethoxy-4-methoxy-5-phenylbenzoic acid (CID 16768595) is 3-ethoxy-4-methoxy-5-phenylbenzoic acid.
What is the SMILES notation for 3-ethoxy-4-methoxy-5-phenylbenzoic acid?
The canonical SMILES for 3-ethoxy-4-methoxy-5-phenylbenzoic acid is CCOc1cc(C(=O)O)cc(-c2ccccc2)c1OC.
What is the InChIKey of 3-ethoxy-4-methoxy-5-phenylbenzoic acid?
The InChIKey is AYWAWYPIXGAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-20-14-10-12(16(17)18)9-13(15(14)19-2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-ethoxy-4-methoxy-5-phenylbenzoic acid?
3-ethoxy-4-methoxy-5-phenylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methoxy-5-phenylbenzoic acid is sourced from PubChem (CID 16768595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).