methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

C25H21N3O5 — CID 21381787

IUPACmethyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)c2C)c1C
InChIInChI=1S/C25H21N3O5/c1-15-11-19(12-20(14-26)24(29)18-7-5-8-21(13-18)28(31)32)17(3)27(15)23-10-6-9-22(16(23)2)25(30)33-4/h5-13H,1-4H3/b20-12-
InChIKeyKXXCOIOXEQFSMS-NDENLUEZSA-N
MW443.46 g/mol
LogP4.89
Rot. Bonds6

About methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate

methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (PubChem CID 21381787) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
PubChem CID21381787
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)c2C)c1C
InChIInChI=1S/C25H21N3O5/c1-15-11-19(12-20(14-26)24(29)18-7-5-8-21(13-18)28(31)32)17(3)27(15)23-10-6-9-22(16(23)2)25(30)33-4/h5-13H,1-4H3/b20-12-
InChIKeyKXXCOIOXEQFSMS-NDENLUEZSA-N
XLogP4.89
TPSA115.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(Z)-2-cyano-N-cyclopentyl-3-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126202421
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3722124
2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355351
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate (CID 21381787) is methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)c3cccc([N+](=O)[O-])c3)c2C)c1C.
What is the InChIKey of methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
The InChIKey is KXXCOIOXEQFSMS-NDENLUEZSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-11-19(12-20(14-26)24(29)18-7-5-8-21(13-18)28(31)32)17(3)27(15)23-10-6-9-22(16(23)2)25(30)33-4/h5-13H,1-4H3/b20-12-.
What are the key properties of methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate?
methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate has a molecular weight of 443.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 21381787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).