3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid

C16H14O3 — CID 737486

IUPAC3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C16H14O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-11H,1H3,(H,17,18)
InChIKeyPXNQHBBTUXRJAP-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.89
Rot. Bonds4

About 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid

3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 737486) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
PubChem CID737486
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccccc2C=CC(=O)O)cc1
InChIInChI=1S/C16H14O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-11H,1H3,(H,17,18)
InChIKeyPXNQHBBTUXRJAP-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.89
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-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
(E)-3-[3-(4-methylphenoxy)-2-(4-methylphenyl)phenyl]prop-2-enoic acid
CID 175089680
(E)-3-(2-phenoxyphenyl)prop-2-enamide
CID 1490836
methyl (E)-3-[2-[4-(4-methoxyphenoxy)phenoxy]phenyl]prop-2-enoate
CID 73427465
(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid
CID 175349969
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
N-ethyl-3-(2-phenoxyphenyl)prop-2-enamide
CID 70351376
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
1-[4-[2-[(Z)-prop-1-enyl]phenoxy]phenyl]ethanone
CID 126685866
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid (CID 737486) is 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid is Cc1ccc(Oc2ccccc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is PXNQHBBTUXRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-12-6-9-14(10-7-12)19-15-5-3-2-4-13(15)8-11-16(17)18/h2-11H,1H3,(H,17,18).
What are the key properties of 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid?
3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 737486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).