butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate

C21H19ClN2O3 — CID 2790014

IUPACbutyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-2-3-12-27-21(26)16-6-10-19(11-7-16)24-20(25)17(14-23)13-15-4-8-18(22)9-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,25)
InChIKeyBDSBMLZECIZHCX-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.84
Rot. Bonds7

About butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate

butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 2790014) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID2790014
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Namebutyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-2-3-12-27-21(26)16-6-10-19(11-7-16)24-20(25)17(14-23)13-15-4-8-18(22)9-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,25)
InChIKeyBDSBMLZECIZHCX-UHFFFAOYSA-N
XLogP4.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 3767883
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate (CID 2790014) is butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is BDSBMLZECIZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-2-3-12-27-21(26)16-6-10-19(11-7-16)24-20(25)17(14-23)13-15-4-8-18(22)9-5-15/h4-11,13H,2-3,12H2,1H3,(H,24,25).
What are the key properties of butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate?
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).