2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid

C25H25ClFNO3 — CID 11676585

IUPAC2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)ccc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-22-4-1-17(20-9-18(27)2-3-19(20)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31)
InChIKeyLJUOZTBGZWAEJU-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.79
Rot. Bonds5

About 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid

2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid (PubChem CID 11676585) has the molecular formula C25H25ClFNO3 and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid
PubChem CID11676585
Molecular FormulaC25H25ClFNO3
Molecular Weight441.93 g/mol
Exact Mass441.15
IUPAC Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)ccc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-22-4-1-17(20-9-18(27)2-3-19(20)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31)
InChIKeyLJUOZTBGZWAEJU-UHFFFAOYSA-N
XLogP5.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 95379393
2-[3-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
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2-[3-(1-Adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid (CID 11676585) is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)ccc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid?
The InChIKey is LJUOZTBGZWAEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO3/c26-22-4-1-17(20-9-18(27)2-3-19(20)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid?
2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid has a molecular weight of 441.93 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 11676585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).