methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H23N3O4 — CID 3722124

IUPACmethyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C25H23N3O4/c1-16-12-18(17(2)28(16)23-11-6-5-10-22(23)25(30)32-4)13-19(15-26)24(29)27-20-8-7-9-21(14-20)31-3/h5-14H,1-4H3,(H,27,29)
InChIKeyKSDOGTZUAXQCJD-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.44
Rot. Bonds6

About methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3722124) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3722124
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C25H23N3O4/c1-16-12-18(17(2)28(16)23-11-6-5-10-22(23)25(30)32-4)13-19(15-26)24(29)27-20-8-7-9-21(14-20)31-3/h5-14H,1-4H3,(H,27,29)
InChIKeyKSDOGTZUAXQCJD-UHFFFAOYSA-N
XLogP4.44
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[3-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1277701
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3722124) is methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2cccc(OC)c2)c1C.
What is the InChIKey of methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is KSDOGTZUAXQCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-12-18(17(2)28(16)23-11-6-5-10-22(23)25(30)32-4)13-19(15-26)24(29)27-20-8-7-9-21(14-20)31-3/h5-14H,1-4H3,(H,27,29).
What are the key properties of methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-cyano-3-(3-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3722124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).