(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid

C17H16O3 — CID 68732642

IUPAC(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-13(10-17(18)19)15-8-5-9-16(11-15)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,19)/b13-10+
InChIKeyOTMCLDXXNVXCHN-JLHYYAGUSA-N
MW268.31 g/mol
LogP3.75
Rot. Bonds5

About (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid

(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid (PubChem CID 68732642) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
PubChem CID68732642
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H16O3/c1-13(10-17(18)19)15-8-5-9-16(11-15)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,19)/b13-10+
InChIKeyOTMCLDXXNVXCHN-JLHYYAGUSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250
2-(methylamino)-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 70190872
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489
2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10543442
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 91030001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid (CID 68732642) is (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid?
The InChIKey is OTMCLDXXNVXCHN-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H16O3/c1-13(10-17(18)19)15-8-5-9-16(11-15)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,19)/b13-10+.
What are the key properties of (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid?
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 68732642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).