butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

C28H26N2O4 — CID 18558485

IUPACbutyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-2-3-17-33-28(32)23-11-13-25(14-12-23)30-27(31)24(19-29)18-21-9-15-26(16-10-21)34-20-22-7-5-4-6-8-22/h4-16,18H,2-3,17,20H2,1H3,(H,30,31)/b24-18-
InChIKeyWXZJHQITWUWNHL-MOHJPFBDSA-N
MW454.53 g/mol
LogP5.77
Rot. Bonds10

About butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate

butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 18558485) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID18558485
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namebutyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-2-3-17-33-28(32)23-11-13-25(14-12-23)30-27(31)24(19-29)18-21-9-15-26(16-10-21)34-20-22-7-5-4-6-8-22/h4-16,18H,2-3,17,20H2,1H3,(H,30,31)/b24-18-
InChIKeyWXZJHQITWUWNHL-MOHJPFBDSA-N
XLogP5.77
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 18558485) is butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is WXZJHQITWUWNHL-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-3-17-33-28(32)23-11-13-25(14-12-23)30-27(31)24(19-29)18-21-9-15-26(16-10-21)34-20-22-7-5-4-6-8-22/h4-16,18H,2-3,17,20H2,1H3,(H,30,31)/b24-18-.
What are the key properties of butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 454.53 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 18558485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).