ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

C22H22N2O3 — CID 1186603

IUPACethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)18-9-11-20(12-10-18)24-21(25)19(14-23)13-16-5-7-17(8-6-16)15(2)3/h5-13,15H,4H2,1-3H3,(H,24,25)/b19-13+
InChIKeyGCTYYVZSVBSSFW-CPNJWEJPSA-N
MW362.43 g/mol
LogP4.53
Rot. Bonds6

About ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1186603) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1186603
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nameethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-4-27-22(26)18-9-11-20(12-10-18)24-21(25)19(14-23)13-16-5-7-17(8-6-16)15(2)3/h5-13,15H,4H2,1-3H3,(H,24,25)/b19-13+
InChIKeyGCTYYVZSVBSSFW-CPNJWEJPSA-N
XLogP4.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
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

(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1182543
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 155490716
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (CID 1186603) is ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is GCTYYVZSVBSSFW-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-22(26)18-9-11-20(12-10-18)24-21(25)19(14-23)13-16-5-7-17(8-6-16)15(2)3/h5-13,15H,4H2,1-3H3,(H,24,25)/b19-13+.
What are the key properties of ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1186603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).