(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid

C16H14O3 — CID 55038915

IUPAC(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
SMILESCc1cc(Oc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H14O3/c1-12-11-15(19-14-5-3-2-4-6-14)9-7-13(12)8-10-16(17)18/h2-11H,1H3,(H,17,18)/b10-8+
InChIKeyDHHGDTBKQDAUTL-CSKARUKUSA-N
MW254.28 g/mol
LogP3.89
Rot. Bonds4

About (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid

(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid (PubChem CID 55038915) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
PubChem CID55038915
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
SMILESCc1cc(Oc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C16H14O3/c1-12-11-15(19-14-5-3-2-4-6-14)9-7-13(12)8-10-16(17)18/h2-11H,1H3,(H,17,18)/b10-8+
InChIKeyDHHGDTBKQDAUTL-CSKARUKUSA-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 ≤ 500254.28
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

(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
CID 737486
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-[2-[3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 70238101
2-methyl-4-phenoxyphenol
CID 23089676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid (CID 55038915) is (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid is Cc1cc(Oc2ccccc2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid?
The InChIKey is DHHGDTBKQDAUTL-CSKARUKUSA-N. The full InChI is InChI=1S/C16H14O3/c1-12-11-15(19-14-5-3-2-4-6-14)9-7-13(12)8-10-16(17)18/h2-11H,1H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid?
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid has a molecular weight of 254.28 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 (E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 55038915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).