(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

C18H14NO3- — CID 7801676

IUPAC(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C(\C#N)C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO3/c1-13-2-4-15(5-3-13)12-22-17-8-6-14(7-9-17)10-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/p-1/b16-10+
InChIKeyCTTFFZFVIVRXNB-MHWRWJLKSA-M
MW292.31 g/mol
LogP2.23
Rot. Bonds5

About (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 7801676) has the molecular formula C18H14NO3- and a molecular weight of 292.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID7801676
Molecular FormulaC18H14NO3-
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(COc2ccc(/C=C(\C#N)C(=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO3/c1-13-2-4-15(5-3-13)12-22-17-8-6-14(7-9-17)10-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/p-1/b16-10+
InChIKeyCTTFFZFVIVRXNB-MHWRWJLKSA-M
XLogP2.23
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate
CID 23121230
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280394
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 7801676) is (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(COc2ccc(/C=C(\C#N)C(=O)[O-])cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is CTTFFZFVIVRXNB-MHWRWJLKSA-M. The full InChI is InChI=1S/C18H15NO3/c1-13-2-4-15(5-3-13)12-22-17-8-6-14(7-9-17)10-16(11-19)18(20)21/h2-10H,12H2,1H3,(H,20,21)/p-1/b16-10+.
What are the key properties of (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
(E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 292.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 7801676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).