3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid

C28H23ClN2O4 — CID 172632849

IUPAC3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C5=CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C28H23ClN2O4/c29-22-6-9-24-25(17-22)30(23-7-4-18(5-8-23)19-10-14-35-15-11-19)27(34)31(24)28(12-13-28)21-3-1-2-20(16-21)26(32)33/h1-10,16-17H,11-15H2,(H,32,33)
InChIKeyOCOMPTHQUAMPFW-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.48
Rot. Bonds5

About 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid

3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid (PubChem CID 172632849) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid
PubChem CID172632849
Molecular FormulaC28H23ClN2O4
Molecular Weight486.96 g/mol
Exact Mass486.13
IUPAC Name3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C5=CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1
InChIInChI=1S/C28H23ClN2O4/c29-22-6-9-24-25(17-22)30(23-7-4-18(5-8-23)19-10-14-35-15-11-19)27(34)31(24)28(12-13-28)21-3-1-2-20(16-21)26(32)33/h1-10,16-17H,11-15H2,(H,32,33)
InChIKeyOCOMPTHQUAMPFW-UHFFFAOYSA-N
XLogP5.48
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid?
The IUPAC name of 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid (CID 172632849) is 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid?
The canonical SMILES for 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C5=CCOCC5)cc4)c4cc(Cl)ccc43)CC2)c1.
What is the InChIKey of 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid?
The InChIKey is OCOMPTHQUAMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4/c29-22-6-9-24-25(17-22)30(23-7-4-18(5-8-23)19-10-14-35-15-11-19)27(34)31(24)28(12-13-28)21-3-1-2-20(16-21)26(32)33/h1-10,16-17H,11-15H2,(H,32,33).
What are the key properties of 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid?
3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid has a molecular weight of 486.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]benzoic acid is sourced from PubChem (CID 172632849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).