4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C21H17F2N3O3 — CID 90154515

IUPAC4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C21H17F2N3O3/c1-12-3-4-13(2)26(12)19-10-15(6-7-16(19)21(28)29)20(27)25-24-11-14-5-8-17(22)18(23)9-14/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11+
InChIKeyHAVXXVSUMXEJHH-BHGWPJFGSA-N
MW397.38 g/mol
LogP3.83
Rot. Bonds5

About 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154515) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154515
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(F)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C21H17F2N3O3/c1-12-3-4-13(2)26(12)19-10-15(6-7-16(19)21(28)29)20(27)25-24-11-14-5-8-17(22)18(23)9-14/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11+
InChIKeyHAVXXVSUMXEJHH-BHGWPJFGSA-N
XLogP3.83
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.83
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

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
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-fluorobenzamide
CID 9016709
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 138510598
4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 123634747
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466047
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683
N-[(E)-(3,4-difluorophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42999207
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 43012024
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154515) is 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(F)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is HAVXXVSUMXEJHH-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-12-3-4-13(2)26(12)19-10-15(6-7-16(19)21(28)29)20(27)25-24-11-14-5-8-17(22)18(23)9-14/h3-11H,1-2H3,(H,25,27)(H,28,29)/b24-11+.
What are the key properties of 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).