(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

C16H14O3 — CID 736710

IUPAC(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+
InChIKeyHCMSDYVKYZIYGA-DHZHZOJOSA-N
MW254.29 g/mol
LogP3.36
Rot. Bonds5

About (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid

(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 736710) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID736710
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+
InChIKeyHCMSDYVKYZIYGA-DHZHZOJOSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (CID 736710) is (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is HCMSDYVKYZIYGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+.
What are the key properties of (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 736710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).