[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate

C23H19N3O5 — CID 170917257

IUPAC[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H19N3O5/c1-14-5-4-6-17(9-14)23(28)30-19-8-7-16(12-20(19)29-3)11-18(13-24)22(27)25-21-10-15(2)31-26-21/h4-12H,1-3H3,(H,25,26,27)/b18-11-
InChIKeyWQYBVFFHPCMNAO-WQRHYEAKSA-N
MW417.42 g/mol
LogP4.06
Rot. Bonds6

About [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate

[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 170917257) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID170917257
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C23H19N3O5/c1-14-5-4-6-17(9-14)23(28)30-19-8-7-16(12-20(19)29-3)11-18(13-24)22(27)25-21-10-15(2)31-26-21/h4-12H,1-3H3,(H,25,26,27)/b18-11-
InChIKeyWQYBVFFHPCMNAO-WQRHYEAKSA-N
XLogP4.06
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 170917091
[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
CID 170916998
2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333388
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916109
(Z)-3-[4-[3-(2-chlorophenoxy)propoxy]-3-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917420
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
(Z)-3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917516
3-[3-chloro-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333434
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916504
[2-chloro-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] furan-2-carboxylate
CID 170917344
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333469

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate (CID 170917257) is [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is WQYBVFFHPCMNAO-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14-5-4-6-17(9-14)23(28)30-19-8-7-16(12-20(19)29-3)11-18(13-24)22(27)25-21-10-15(2)31-26-21/h4-12H,1-3H3,(H,25,26,27)/b18-11-.
What are the key properties of [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate?
[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 417.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 170917257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).