4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid

C22H22N4O4 — CID 90841102

IUPAC4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(/C(N)=N\N)cc1
InChIInChI=1S/C22H22N4O4/c1-13-12-16(22(29)30)6-9-18(13)26-17(8-11-20(27)28)7-10-19(26)14-2-4-15(5-3-14)21(23)25-24/h2-7,9-10,12H,8,11,24H2,1H3,(H2,23,25)(H,27,28)(H,29,30)
InChIKeyHMRURQUUTMAEHQ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.75
Rot. Bonds7

About 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid

4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 90841102) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
PubChem CID90841102
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(/C(N)=N\N)cc1
InChIInChI=1S/C22H22N4O4/c1-13-12-16(22(29)30)6-9-18(13)26-17(8-11-20(27)28)7-10-19(26)14-2-4-15(5-3-14)21(23)25-24/h2-7,9-10,12H,8,11,24H2,1H3,(H2,23,25)(H,27,28)(H,29,30)
InChIKeyHMRURQUUTMAEHQ-UHFFFAOYSA-N
XLogP2.75
TPSA143.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343
4-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954365
4-(2-Amino-3,4-dicyano-5-phenylpyrrol-1-yl)benzoic acid
CID 660267
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 46174239
3-(1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)-1H-pyrrol-2-yl)propanoic acid
CID 46174364
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-cyanophenyl)pyrrol-2-yl]propanoic acid
CID 46181817
3-[1-(4-Carbamoyl-2-methylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 57398662

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid (CID 90841102) is 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(/C(N)=N\N)cc1.
What is the InChIKey of 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is HMRURQUUTMAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-12-16(22(29)30)6-9-18(13)26-17(8-11-20(27)28)7-10-19(26)14-2-4-15(5-3-14)21(23)25-24/h2-7,9-10,12H,8,11,24H2,1H3,(H2,23,25)(H,27,28)(H,29,30).
What are the key properties of 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid?
4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 406.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 90841102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).