(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid

C18H18O3 — CID 66768936

IUPAC(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C18H18O3/c1-3-21-15-10-8-14(9-11-18(19)20)17(12-15)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,19,20)/b11-9+
InChIKeyZJRSHMUTHMREQP-PKNBQFBNSA-N
MW282.34 g/mol
LogP4.16
Rot. Bonds5

About (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid

(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid (PubChem CID 66768936) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
PubChem CID66768936
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
SMILESCCOc1ccc(/C=C/C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C18H18O3/c1-3-21-15-10-8-14(9-11-18(19)20)17(12-15)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,19,20)/b11-9+
InChIKeyZJRSHMUTHMREQP-PKNBQFBNSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.16
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-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[6-(3-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
CID 82518392
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
4-ethoxy-1-methyl-2-[(Z)-3-methylidenepent-1-enyl]benzene
CID 143699753

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid (CID 66768936) is (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid is CCOc1ccc(/C=C/C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid?
The InChIKey is ZJRSHMUTHMREQP-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-21-15-10-8-14(9-11-18(19)20)17(12-15)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,19,20)/b11-9+.
What are the key properties of (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid?
(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 66768936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).