2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid

C25H26ClNO4 — CID 66679797

IUPAC2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C25H26ClNO4/c26-19-3-6-22(21(10-19)24(29)30)27-23(28)14-31-20-4-1-18(2-5-20)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)
InChIKeyOKGVKWJHOXBOFC-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.52
Rot. Bonds6

About 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid

2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid (PubChem CID 66679797) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
PubChem CID66679797
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C25H26ClNO4/c26-19-3-6-22(21(10-19)24(29)30)27-23(28)14-31-20-4-1-18(2-5-20)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)
InChIKeyOKGVKWJHOXBOFC-UHFFFAOYSA-N
XLogP5.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid with MolForge

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Related Compounds

methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate
CID 66679857
2-[[2-(4-bromophenoxy)acetyl]amino]-5-chlorobenzoic acid
CID 1026108
5-chloro-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoic acid
CID 2233863
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate
CID 66679970
4-chloro-2-[[2-(4-fluorophenoxy)acetyl]amino]benzoic acid
CID 2194379
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
N-(2-benzoyl-4-chlorophenyl)-2-(4-phenylphenoxy)acetamide
CID 19169901
N-[4-chloro-2-[(2-phenoxyacetyl)amino]phenyl]-2-phenoxyacetamide
CID 1247989
4-[[3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamoyl]-2,6-dimethylbenzoic acid
CID 171684840
5-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]benzoic acid
CID 759752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid (CID 66679797) is 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid is O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid?
The InChIKey is OKGVKWJHOXBOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c26-19-3-6-22(21(10-19)24(29)30)27-23(28)14-31-20-4-1-18(2-5-20)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 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid?
2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 66679797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).