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

C23H23N3O5 — CID 90154945

IUPAC4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c(OC)c1
InChIInChI=1S/C23H23N3O5/c1-14-5-6-15(2)26(14)20-11-16(8-10-19(20)23(28)29)22(27)25-24-13-17-7-9-18(30-3)12-21(17)31-4/h5-13H,1-4H3,(H,25,27)(H,28,29)/b24-13+
InChIKeyKHSICPFXKFCQAN-ZMOGYAJESA-N
MW421.45 g/mol
LogP3.57
Rot. Bonds7

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

4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154945) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154945
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c(OC)c1
InChIInChI=1S/C23H23N3O5/c1-14-5-6-15(2)26(14)20-11-16(8-10-19(20)23(28)29)22(27)25-24-13-17-7-9-18(30-3)12-21(17)31-4/h5-13H,1-4H3,(H,25,27)(H,28,29)/b24-13+
InChIKeyKHSICPFXKFCQAN-ZMOGYAJESA-N
XLogP3.57
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154945) is 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is COc1ccc(/C=N/NC(=O)c2ccc(C(=O)O)c(-n3c(C)ccc3C)c2)c(OC)c1.
What is the InChIKey of 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is KHSICPFXKFCQAN-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-5-6-15(2)26(14)20-11-16(8-10-19(20)23(28)29)22(27)25-24-13-17-7-9-18(30-3)12-21(17)31-4/h5-13H,1-4H3,(H,25,27)(H,28,29)/b24-13+.
What are the key properties of 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).