ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate

C20H18N2O5 — CID 54706147

IUPACethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)17(12-21)18(23)13-7-9-15(10-8-13)22-19(24)14-5-4-6-16(11-14)26-2/h4-11,23H,3H2,1-2H3,(H,22,24)/b18-17-
InChIKeyANPNDHYDGQYKHA-ZCXUNETKSA-N
MW366.37 g/mol
LogP3.30
Rot. Bonds6

About ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 54706147) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
PubChem CID54706147
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-3-27-20(25)17(12-21)18(23)13-7-9-15(10-8-13)22-19(24)14-5-4-6-16(11-14)26-2/h4-11,23H,3H2,1-2H3,(H,22,24)/b18-17-
InChIKeyANPNDHYDGQYKHA-ZCXUNETKSA-N
XLogP3.30
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54678151
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
4-[[3-[(3-methoxybenzoyl)amino]benzoyl]amino]benzoate
CID 4077385
3-methoxy-N-[4-(propylamino)phenyl]benzamide
CID 112979702
3-methoxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 18153307
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxybenzamide
CID 60803244

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate (CID 54706147) is ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C(\O)c1ccc(NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is ANPNDHYDGQYKHA-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-3-27-20(25)17(12-21)18(23)13-7-9-15(10-8-13)22-19(24)14-5-4-6-16(11-14)26-2/h4-11,23H,3H2,1-2H3,(H,22,24)/b18-17-.
What are the key properties of ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 54706147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).