(E)-4-(3-phenoxyphenyl)but-2-enoic acid

C16H14O3 — CID 12054491

IUPAC(E)-4-(3-phenoxyphenyl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H14O3/c17-16(18)11-5-7-13-6-4-10-15(12-13)19-14-8-2-1-3-9-14/h1-6,8-12H,7H2,(H,17,18)/b11-5+
InChIKeyZXJPVNORTVXROE-VZUCSPMQSA-N
MW254.29 g/mol
LogP3.66
Rot. Bonds5

About (E)-4-(3-phenoxyphenyl)but-2-enoic acid

(E)-4-(3-phenoxyphenyl)but-2-enoic acid (PubChem CID 12054491) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-4-(3-phenoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-phenoxyphenyl)but-2-enoic acid
PubChem CID12054491
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(E)-4-(3-phenoxyphenyl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H14O3/c17-16(18)11-5-7-13-6-4-10-15(12-13)19-14-8-2-1-3-9-14/h1-6,8-12H,7H2,(H,17,18)/b11-5+
InChIKeyZXJPVNORTVXROE-VZUCSPMQSA-N
XLogP3.66
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 ≤ 53.66
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

3-[2-[3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 70238101
1-[(E)-but-2-enyl]-3-phenoxybenzene
CID 23463492
sodium (E)-3-[2-[(E)-3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoate
CID 23665148
1-pent-2-enyl-3-phenoxybenzene
CID 70370206
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
CID 174876749
CID 174876749
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
2-oxo-4-(3-phenoxyphenyl)butanoic acid
CID 82185753
4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 90685468
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
3-[2-[3-(3-phenoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 70192323

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-phenoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-phenoxyphenyl)but-2-enoic acid (CID 12054491) is (E)-4-(3-phenoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-phenoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-phenoxyphenyl)but-2-enoic acid is O=C(O)/C=C/Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (E)-4-(3-phenoxyphenyl)but-2-enoic acid?
The InChIKey is ZXJPVNORTVXROE-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H14O3/c17-16(18)11-5-7-13-6-4-10-15(12-13)19-14-8-2-1-3-9-14/h1-6,8-12H,7H2,(H,17,18)/b11-5+.
What are the key properties of (E)-4-(3-phenoxyphenyl)but-2-enoic acid?
(E)-4-(3-phenoxyphenyl)but-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-phenoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 12054491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).