4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C21H21N3O3 — CID 138510598

IUPAC4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/C2C=CC=CC2)ccc1C(=O)O
InChIInChI=1S/C21H21N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-6,8-13,16H,7H2,1-2H3,(H,23,25)(H,26,27)/b22-13+
InChIKeyPAHFVHUHVDUVAB-LPYMAVHISA-N
MW363.42 g/mol
LogP3.64
Rot. Bonds5

About 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 138510598) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID138510598
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/C2C=CC=CC2)ccc1C(=O)O
InChIInChI=1S/C21H21N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-6,8-13,16H,7H2,1-2H3,(H,23,25)(H,26,27)/b22-13+
InChIKeyPAHFVHUHVDUVAB-LPYMAVHISA-N
XLogP3.64
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 136504140
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
2-(2,5-dimethylpyrrol-1-yl)-4-[(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-2-oxotridecyl)carbamoyl]benzoic acid
CID 149012583
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
CID 118443962
2-(2,5-dimethylpyrrol-1-yl)-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoylamino)carbamoyl]benzoic acid
CID 90154513
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
CID 118443977
4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid
CID 126575109
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683
2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpropyl)benzoic acid
CID 161230600
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
CID 136504143

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 138510598) is 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2C=CC=CC2)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is PAHFVHUHVDUVAB-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-8-9-15(2)24(14)19-12-17(10-11-18(19)21(26)27)20(25)23-22-13-16-6-4-3-5-7-16/h3-6,8-13,16H,7H2,1-2H3,(H,23,25)(H,26,27)/b22-13+.
What are the key properties of 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 138510598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).