methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate

C26H28ClNO4 — CID 66679857

IUPACmethyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COc1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28ClNO4/c1-31-25(30)22-11-20(27)5-6-23(22)28-24(29)15-32-21-4-2-3-19(10-21)26-12-16-7-17(13-26)9-18(8-16)14-26/h2-6,10-11,16-18H,7-9,12-15H2,1H3,(H,28,29)
InChIKeyNNXGWVSBCHKWGG-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.61
Rot. Bonds6

About methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate

methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate (PubChem CID 66679857) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate
PubChem CID66679857
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Namemethyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)COc1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H28ClNO4/c1-31-25(30)22-11-20(27)5-6-23(22)28-24(29)15-32-21-4-2-3-19(10-21)26-12-16-7-17(13-26)9-18(8-16)14-26/h2-6,10-11,16-18H,7-9,12-15H2,1H3,(H,28,29)
InChIKeyNNXGWVSBCHKWGG-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
CID 66679797
methyl 2-[3-[4-(1-adamantyl)phenyl]prop-2-ynoylamino]-5-chlorobenzoate
CID 66679970
methyl 5-chloro-2-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102655772
dimethyl 2-[[2-(3-chlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1184734
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
5-chloro-2-[[2-(3-phenylphenoxy)acetyl]amino]benzoic acid
CID 66680457
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 721359
N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)acetamide
CID 2707661
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
2-(3-chlorophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2633081
N-(5-chloro-2-fluorophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112779285
N-[4-chloro-2-[(2-phenoxyacetyl)amino]phenyl]-2-phenoxyacetamide
CID 1247989

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate (CID 66679857) is methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)COc1cccc(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate?
The InChIKey is NNXGWVSBCHKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-31-25(30)22-11-20(27)5-6-23(22)28-24(29)15-32-21-4-2-3-19(10-21)26-12-16-7-17(13-26)9-18(8-16)14-26/h2-6,10-11,16-18H,7-9,12-15H2,1H3,(H,28,29).
What are the key properties of methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate?
methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate has a molecular weight of 453.97 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 66679857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).