(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate

C23H14FN3O8 — CID 123273283

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4[nH]3)cc2cc1F
InChIInChI=1S/C23H14FN3O8/c1-10(28)33-18-9-17-12(7-14(18)24)6-13(23(32)34-17)21-25-15-3-2-11(8-16(15)26-21)22(31)35-27-19(29)4-5-20(27)30/h2-9,29-30H,1H3,(H,25,26)
InChIKeyVSGMZQQSSPKJMK-UHFFFAOYSA-N
MW479.38 g/mol
LogP2.88
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 123273283) has the molecular formula C23H14FN3O8 and a molecular weight of 479.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate
PubChem CID123273283
Molecular FormulaC23H14FN3O8
Molecular Weight479.38 g/mol
Exact Mass479.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4[nH]3)cc2cc1F
InChIInChI=1S/C23H14FN3O8/c1-10(28)33-18-9-17-12(7-14(18)24)6-13(23(32)34-17)21-25-15-3-2-11(8-16(15)26-21)22(31)35-27-19(29)4-5-20(27)30/h2-9,29-30H,1H3,(H,25,26)
InChIKeyVSGMZQQSSPKJMK-UHFFFAOYSA-N
XLogP2.88
TPSA156.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
CID 123599797
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
2-(2-fluoro-5-methylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 46990564
2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
1-[2-(3-fluoro-4-phenylphenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158696276
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-(2-methylsulfanylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 79217746
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-(2,5-difluorophenyl)-3H-benzimidazol-5-ol
CID 81432602

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate (CID 123273283) is (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate is CC(=O)Oc1cc2oc(=O)c(-c3nc4ccc(C(=O)On5c(O)ccc5O)cc4[nH]3)cc2cc1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is VSGMZQQSSPKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O8/c1-10(28)33-18-9-17-12(7-14(18)24)6-13(23(32)34-17)21-25-15-3-2-11(8-16(15)26-21)22(31)35-27-19(29)4-5-20(27)30/h2-9,29-30H,1H3,(H,25,26).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 123273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).