ethyl 3-(hydroxymethyl)-4-phenylbenzoate

C16H16O3 — CID 175285758

IUPACethyl 3-(hydroxymethyl)-4-phenylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c(CO)c1
InChIInChI=1S/C16H16O3/c1-2-19-16(18)13-8-9-15(14(10-13)11-17)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3
InChIKeySVZDTAAIHJUWQY-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.02
Rot. Bonds4

About ethyl 3-(hydroxymethyl)-4-phenylbenzoate

ethyl 3-(hydroxymethyl)-4-phenylbenzoate (PubChem CID 175285758) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-4-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-4-phenylbenzoate
PubChem CID175285758
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Nameethyl 3-(hydroxymethyl)-4-phenylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c(CO)c1
InChIInChI=1S/C16H16O3/c1-2-19-16(18)13-8-9-15(14(10-13)11-17)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3
InChIKeySVZDTAAIHJUWQY-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate
CID 126635118
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
ethyl 3-(2-methylphenyl)benzoate
CID 161279352

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-4-phenylbenzoate?
The IUPAC name of ethyl 3-(hydroxymethyl)-4-phenylbenzoate (CID 175285758) is ethyl 3-(hydroxymethyl)-4-phenylbenzoate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-4-phenylbenzoate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-4-phenylbenzoate is CCOC(=O)c1ccc(-c2ccccc2)c(CO)c1.
What is the InChIKey of ethyl 3-(hydroxymethyl)-4-phenylbenzoate?
The InChIKey is SVZDTAAIHJUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-19-16(18)13-8-9-15(14(10-13)11-17)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-4-phenylbenzoate?
ethyl 3-(hydroxymethyl)-4-phenylbenzoate has a molecular weight of 256.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-4-phenylbenzoate is sourced from PubChem (CID 175285758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).