4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C26H23N3O5 — CID 123634747

IUPAC4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)coc2c1
InChIInChI=1S/C26H23N3O5/c1-14-9-15(2)23-22(10-14)34-13-19(24(23)30)12-27-28-25(31)18-7-8-20(26(32)33)21(11-18)29-16(3)5-6-17(29)4/h5-13H,1-4H3,(H,28,31)(H,32,33)
InChIKeyFNFMELCWYIEIOC-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.28
Rot. Bonds5

About 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 123634747) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID123634747
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)coc2c1
InChIInChI=1S/C26H23N3O5/c1-14-9-15(2)23-22(10-14)34-13-19(24(23)30)12-27-28-25(31)18-7-8-20(26(32)33)21(11-18)29-16(3)5-6-17(29)4/h5-13H,1-4H3,(H,28,31)(H,32,33)
InChIKeyFNFMELCWYIEIOC-UHFFFAOYSA-N
XLogP4.28
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.28
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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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
4-[[(E)-cyclohexa-2,4-dien-1-ylmethylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 138510598
3,5-dihydroxy-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide
CID 6011150
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
CID 136504143
5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 123593013
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154

Frequently Asked Questions

What is the IUPAC name of 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 123634747) is 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)coc2c1.
What is the InChIKey of 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is FNFMELCWYIEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-14-9-15(2)23-22(10-14)34-13-19(24(23)30)12-27-28-25(31)18-7-8-20(26(32)33)21(11-18)29-16(3)5-6-17(29)4/h5-13H,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 457.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 123634747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).