4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C25H19N2O4- — CID 7476837

IUPAC4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H20N2O4/c26-15-22(24(28)27-16-19-4-2-1-3-5-19)14-18-8-12-23(13-9-18)31-17-20-6-10-21(11-7-20)25(29)30/h1-14H,16-17H2,(H,27,28)(H,29,30)/p-1/b22-14-
InChIKeyCPILICKJALBYDF-HMAPJEAMSA-M
MW411.44 g/mol
LogP2.85
Rot. Bonds8

About 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 7476837) has the molecular formula C25H19N2O4- and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID7476837
Molecular FormulaC25H19N2O4-
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H20N2O4/c26-15-22(24(28)27-16-19-4-2-1-3-5-19)14-18-8-12-23(13-9-18)31-17-20-6-10-21(11-7-20)25(29)30/h1-14H,16-17H2,(H,27,28)(H,29,30)/p-1/b22-14-
InChIKeyCPILICKJALBYDF-HMAPJEAMSA-M
XLogP2.85
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126061920
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505458
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 7476837) is 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is N#C/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is CPILICKJALBYDF-HMAPJEAMSA-M. The full InChI is InChI=1S/C25H20N2O4/c26-15-22(24(28)27-16-19-4-2-1-3-5-19)14-18-8-12-23(13-9-18)31-17-20-6-10-21(11-7-20)25(29)30/h1-14H,16-17H2,(H,27,28)(H,29,30)/p-1/b22-14-.
What are the key properties of 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 411.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7476837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).