4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid

C25H26ClNO3 — CID 11690372

IUPAC4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H26ClNO3/c26-22-6-5-20(18-1-3-19(4-2-18)24(29)30)10-21(22)23(28)27-14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)(H,29,30)
InChIKeyXSLRDELRVIJSAN-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.65
Rot. Bonds5

About 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid

4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid (PubChem CID 11690372) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid
PubChem CID11690372
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C25H26ClNO3/c26-22-6-5-20(18-1-3-19(4-2-18)24(29)30)10-21(22)23(28)27-14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)(H,29,30)
InChIKeyXSLRDELRVIJSAN-UHFFFAOYSA-N
XLogP5.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid?
The IUPAC name of 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid (CID 11690372) is 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid.
What is the SMILES notation for 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid?
The canonical SMILES for 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid?
The InChIKey is XSLRDELRVIJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c26-22-6-5-20(18-1-3-19(4-2-18)24(29)30)10-21(22)23(28)27-14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)(H,29,30).
What are the key properties of 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid?
4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid has a molecular weight of 423.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]benzoic acid is sourced from PubChem (CID 11690372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).