2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid

C12H11NO3 — CID 3557192

IUPAC2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-11-5-3-9(4-6-11)7-10(8-13)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyMYBMSWJVQCPVJH-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.08
Rot. Bonds4

About 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid

2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid (PubChem CID 3557192) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
PubChem CID3557192
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-11-5-3-9(4-6-11)7-10(8-13)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyMYBMSWJVQCPVJH-UHFFFAOYSA-N
XLogP2.08
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid (CID 3557192) is 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid is CCOc1ccc(C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is MYBMSWJVQCPVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-11-5-3-9(4-6-11)7-10(8-13)12(14)15/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid?
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 3557192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).