4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid

C27H20N2O4 — CID 141483210

IUPAC4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
SMILESO=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1cccc2ccccc12
InChIInChI=1S/C27H20N2O4/c30-25(33-24-11-5-7-18-6-1-2-8-21(18)24)16-17-29-23-10-4-3-9-22(23)28-26(29)19-12-14-20(15-13-19)27(31)32/h1-15H,16-17H2,(H,31,32)
InChIKeyQZQGUCXVOYRJAZ-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.55
Rot. Bonds6

About 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid

4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid (PubChem CID 141483210) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
PubChem CID141483210
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
SMILESO=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1cccc2ccccc12
InChIInChI=1S/C27H20N2O4/c30-25(33-24-11-5-7-18-6-1-2-8-21(18)24)16-17-29-23-10-4-3-9-22(23)28-26(29)19-12-14-20(15-13-19)27(31)32/h1-15H,16-17H2,(H,31,32)
InChIKeyQZQGUCXVOYRJAZ-UHFFFAOYSA-N
XLogP5.55
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid (CID 141483210) is 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid is O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1cccc2ccccc12.
What is the InChIKey of 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid?
The InChIKey is QZQGUCXVOYRJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c30-25(33-24-11-5-7-18-6-1-2-8-21(18)24)16-17-29-23-10-4-3-9-22(23)28-26(29)19-12-14-20(15-13-19)27(31)32/h1-15H,16-17H2,(H,31,32).
What are the key properties of 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid?
4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid has a molecular weight of 436.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).