4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid

C24H21N5O6 — CID 20846810

IUPAC4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1[nH]c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)c(C)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21N5O6/c1-13-19(21(30)28-25-11-15-3-7-17(8-4-15)23(32)33)14(2)27-20(13)22(31)29-26-12-16-5-9-18(10-6-16)24(34)35/h3-12,27H,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b25-11+,26-12+
InChIKeyCZZOVTKKHKQHJV-KOZSXFMUSA-N
MW475.46 g/mol
LogP2.56
Rot. Bonds8

About 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 20846810) has the molecular formula C24H21N5O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID20846810
Molecular FormulaC24H21N5O6
Molecular Weight475.46 g/mol
Exact Mass475.15
IUPAC Name4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1[nH]c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)c(C)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21N5O6/c1-13-19(21(30)28-25-11-15-3-7-17(8-4-15)23(32)33)14(2)27-20(13)22(31)29-26-12-16-5-9-18(10-6-16)24(34)35/h3-12,27H,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b25-11+,26-12+
InChIKeyCZZOVTKKHKQHJV-KOZSXFMUSA-N
XLogP2.56
TPSA173.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 20846810) is 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid is Cc1[nH]c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)c(C)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is CZZOVTKKHKQHJV-KOZSXFMUSA-N. The full InChI is InChI=1S/C24H21N5O6/c1-13-19(21(30)28-25-11-15-3-7-17(8-4-15)23(32)33)14(2)27-20(13)22(31)29-26-12-16-5-9-18(10-6-16)24(34)35/h3-12,27H,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b25-11+,26-12+.
What are the key properties of 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 475.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[5-[[(E)-(4-carboxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 20846810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).