4-[ethoxy(phenyl)methyl]benzoic acid

C16H16O3 — CID 22745121

IUPAC4-[ethoxy(phenyl)methyl]benzoic acid
SMILESCCOC(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3/c1-2-19-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(17)18/h3-11,15H,2H2,1H3,(H,17,18)
InChIKeyCBDBNTAGQSISES-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.51
Rot. Bonds5

About 4-[ethoxy(phenyl)methyl]benzoic acid

4-[ethoxy(phenyl)methyl]benzoic acid (PubChem CID 22745121) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[ethoxy(phenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[ethoxy(phenyl)methyl]benzoic acid
PubChem CID22745121
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-[ethoxy(phenyl)methyl]benzoic acid
SMILESCCOC(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3/c1-2-19-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(17)18/h3-11,15H,2H2,1H3,(H,17,18)
InChIKeyCBDBNTAGQSISES-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis[2-[ethoxy(phenyl)methyl]phenyl]methanone
CID 153325747
azane;2-benzhydryloxyacetic acid;propane
CID 173385608
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
CID 56851104
CID 56851104
4-(1-propoxyethyl)benzoic acid
CID 14473433
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-[4-[1-(1-ethoxypropoxy)ethyl]phenyl]benzoic acid
CID 19011314
benzoic acid;chloroform;ethoxyethane;hydrochloride
CID 70571094
4-(1-methoxypropyl)benzoic acid
CID 69343371
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy(phenyl)methyl]benzoic acid?
The IUPAC name of 4-[ethoxy(phenyl)methyl]benzoic acid (CID 22745121) is 4-[ethoxy(phenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[ethoxy(phenyl)methyl]benzoic acid?
The canonical SMILES for 4-[ethoxy(phenyl)methyl]benzoic acid is CCOC(c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[ethoxy(phenyl)methyl]benzoic acid?
The InChIKey is CBDBNTAGQSISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-19-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)16(17)18/h3-11,15H,2H2,1H3,(H,17,18).
What are the key properties of 4-[ethoxy(phenyl)methyl]benzoic acid?
4-[ethoxy(phenyl)methyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy(phenyl)methyl]benzoic acid is sourced from PubChem (CID 22745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).