[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate

C23H18BrN3O5 — CID 170916998

IUPAC[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Br)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18BrN3O5/c1-13-4-6-16(7-5-13)23(29)31-21-18(24)10-15(11-19(21)30-3)9-17(12-25)22(28)26-20-8-14(2)32-27-20/h4-11H,1-3H3,(H,26,27,28)/b17-9-
InChIKeySKANIPNPDRBGDD-MFOYZWKCSA-N
MW496.32 g/mol
LogP4.83
Rot. Bonds6

About [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate

[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate (PubChem CID 170916998) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
PubChem CID170916998
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Br)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H18BrN3O5/c1-13-4-6-16(7-5-13)23(29)31-21-18(24)10-15(11-19(21)30-3)9-17(12-25)22(28)26-20-8-14(2)32-27-20/h4-11H,1-3H3,(H,26,27,28)/b17-9-
InChIKeySKANIPNPDRBGDD-MFOYZWKCSA-N
XLogP4.83
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.83
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'}

Analyze [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate with MolForge

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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
[4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methylbenzoate
CID 170917257
[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
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
3-[3-bromo-5-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333283
(Z)-3-[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916289
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2350340
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
(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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [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) is [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=C(/C#N)C(=O)Nc2cc(C)on2)cc(Br)c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate?
The InChIKey is SKANIPNPDRBGDD-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-13-4-6-16(7-5-13)23(29)31-21-18(24)10-15(11-19(21)30-3)9-17(12-25)22(28)26-20-8-14(2)32-27-20/h4-11H,1-3H3,(H,26,27,28)/b17-9-.
What are the key properties of [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate?
[2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate has a molecular weight of 496.32 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 170916998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).