[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

C27H24N2O5 — CID 19206848

IUPAC[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-3-16-33-25-7-5-4-6-20(25)17-21(18-28)27(31)34-24-12-8-19(9-13-24)26(30)29-22-10-14-23(32-2)15-11-22/h4-15,17H,3,16H2,1-2H3,(H,29,30)/b21-17+
InChIKeyJFIZKLUNHYICOK-HEHNFIMWSA-N
MW456.50 g/mol
LogP5.25
Rot. Bonds9

About [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate

[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (PubChem CID 19206848) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
PubChem CID19206848
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-3-16-33-25-7-5-4-6-20(25)17-21(18-28)27(31)34-24-12-8-19(9-13-24)26(30)29-22-10-14-23(32-2)15-11-22/h4-15,17H,3,16H2,1-2H3,(H,29,30)/b21-17+
InChIKeyJFIZKLUNHYICOK-HEHNFIMWSA-N
XLogP5.25
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176357
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate (CID 19206848) is [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is CCCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
The InChIKey is JFIZKLUNHYICOK-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-16-33-25-7-5-4-6-20(25)17-21(18-28)27(31)34-24-12-8-19(9-13-24)26(30)29-22-10-14-23(32-2)15-11-22/h4-15,17H,3,16H2,1-2H3,(H,29,30)/b21-17+.
What are the key properties of [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate?
[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate has a molecular weight of 456.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19206848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).