1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate

C29H23FN4O4 — CID 159419098

IUPAC1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1.O=C(O)c1ccc(-n2cnc3ccccc32)cc1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C14H10N2O2.C8H7FO2.C7H6N2/c17-14(18)10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-7-6(3-1)8-5-9-7/h1-9H,(H,17,18);2-5H,1H3;1-5H,(H,8,9)
InChIKeyLPNPWSJUCVGORR-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.90
Rot. Bonds3

About 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate

1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate (PubChem CID 159419098) has the molecular formula C29H23FN4O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate.

Molecular Properties

Compound Name1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate
PubChem CID159419098
Molecular FormulaC29H23FN4O4
Molecular Weight510.53 g/mol
Exact Mass510.17
IUPAC Name1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1.O=C(O)c1ccc(-n2cnc3ccccc32)cc1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C14H10N2O2.C8H7FO2.C7H6N2/c17-14(18)10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-7-6(3-1)8-5-9-7/h1-9H,(H,17,18);2-5H,1H3;1-5H,(H,8,9)
InChIKeyLPNPWSJUCVGORR-UHFFFAOYSA-N
XLogP5.90
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3H-benzimidazol-5-yl)benzimidazole
CID 67657705
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
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methyl 6-(benzimidazol-1-yl)pyridine-3-carboxylate
CID 4298771
4-(benzimidazol-1-yl)-N'-[2-(4-fluorophenyl)acetyl]benzohydrazide
CID 55379419
[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate
CID 40681031
[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 17475824
1H-benzimidazole;methyl carbamate
CID 18504441
methyl 3-[[4-(benzimidazol-1-yl)benzoyl]amino]-2-hydroxybenzoate
CID 56576163
1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene
CID 162220915
4-(benzimidazol-1-yl)-N-butan-2-ylbenzamide
CID 24624881
methyl N-[3-[[4-(benzimidazol-1-yl)benzoyl]amino]phenyl]carbamate
CID 87037290
N-[4-(benzimidazol-1-yl)phenyl]-2-methoxybenzamide
CID 46692672

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate?
The IUPAC name of 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate (CID 159419098) is 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate.
What is the SMILES notation for 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate?
The canonical SMILES for 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate is COC(=O)c1ccc(F)cc1.O=C(O)c1ccc(-n2cnc3ccccc32)cc1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate?
The InChIKey is LPNPWSJUCVGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C8H7FO2.C7H6N2/c17-14(18)10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;1-11-8(10)6-2-4-7(9)5-3-6;1-2-4-7-6(3-1)8-5-9-7/h1-9H,(H,17,18);2-5H,1H3;1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate?
1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate has a molecular weight of 510.53 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate is sourced from PubChem (CID 159419098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).