3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

C22H17N3O3 — CID 93030749

IUPAC3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H17N3O3/c1-15-5-2-7-18(11-15)24-21(26)17(14-23)13-20-9-4-10-25(20)19-8-3-6-16(12-19)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28)/b17-13-
InChIKeyAGYUEXINEWRGBI-LGMDPLHJSA-N
MW371.40 g/mol
LogP4.03
Rot. Bonds5

About 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (PubChem CID 93030749) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
PubChem CID93030749
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H17N3O3/c1-15-5-2-7-18(11-15)24-21(26)17(14-23)13-20-9-4-10-25(20)19-8-3-6-16(12-19)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28)/b17-13-
InChIKeyAGYUEXINEWRGBI-LGMDPLHJSA-N
XLogP4.03
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (CID 93030749) is 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is Cc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The InChIKey is AGYUEXINEWRGBI-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-15-5-2-7-18(11-15)24-21(26)17(14-23)13-20-9-4-10-25(20)19-8-3-6-16(12-19)22(27)28/h2-13H,1H3,(H,24,26)(H,27,28)/b17-13-.
What are the key properties of 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 93030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).