2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid

C26H28ClNO4 — CID 142738175

IUPAC2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H28ClNO4/c1-15-6-20(27)10-22(25(30)31)23(15)28-24(29)19-2-4-21(5-3-19)32-14-26-11-16-7-17(12-26)9-18(8-16)13-26/h2-6,10,16-18H,7-9,11-14H2,1H3,(H,28,29)(H,30,31)
InChIKeyQYYRLMKYCIIDTG-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.19
Rot. Bonds6

About 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid

2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid (PubChem CID 142738175) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid
PubChem CID142738175
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H28ClNO4/c1-15-6-20(27)10-22(25(30)31)23(15)28-24(29)19-2-4-21(5-3-19)32-14-26-11-16-7-17(12-26)9-18(8-16)13-26/h2-6,10,16-18H,7-9,11-14H2,1H3,(H,28,29)(H,30,31)
InChIKeyQYYRLMKYCIIDTG-UHFFFAOYSA-N
XLogP6.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid with MolForge

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Related Compounds

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
CID 66679797
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
4-[6-(4-chlorophenoxy)hexoxy]-N-(2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl)benzamide
CID 10530025
N-(2-chloro-4,6-dimethylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 42908077
4-chloro-N-[3-[(4-chlorobenzoyl)amino]-2,4,6-trimethylphenyl]benzamide
CID 1268889
5-chloro-2-[[2-[3-(furan-3-yl)phenoxy]acetyl]amino]-3-methylbenzoic acid
CID 142738111
2-(1-adamantyl)-N-(3,5-dichlorophenyl)acetamide
CID 3436472

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid (CID 142738175) is 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid is Cc1cc(Cl)cc(C(=O)O)c1NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid?
The InChIKey is QYYRLMKYCIIDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-15-6-20(27)10-22(25(30)31)23(15)28-24(29)19-2-4-21(5-3-19)32-14-26-11-16-7-17(12-26)9-18(8-16)13-26/h2-6,10,16-18H,7-9,11-14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid?
2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid has a molecular weight of 453.97 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantylmethoxy)benzoyl]amino]-5-chloro-3-methylbenzoic acid is sourced from PubChem (CID 142738175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).