[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C25H24N2O6 — CID 40813966

IUPAC[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C25H24N2O6/c28-21-13-19(23(30)17-10-4-3-9-16(17)21)25(32)33-14-22(29)27-20-12-6-5-11-18(20)24(31)26-15-7-1-2-8-15/h3-6,9-13,15,28,30H,1-2,7-8,14H2,(H,26,31)(H,27,29)
InChIKeyDCJOEAAUYUOHGN-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.72
Rot. Bonds6

About [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 40813966) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID40813966
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1C(=O)NC1CCCC1
InChIInChI=1S/C25H24N2O6/c28-21-13-19(23(30)17-10-4-3-9-16(17)21)25(32)33-14-22(29)27-20-12-6-5-11-18(20)24(31)26-15-7-1-2-8-15/h3-6,9-13,15,28,30H,1-2,7-8,14H2,(H,26,31)(H,27,29)
InChIKeyDCJOEAAUYUOHGN-UHFFFAOYSA-N
XLogP3.72
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 16539773
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 24557017
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549755
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 7813805
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55490539
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239213
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634261
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878545
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664244

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 40813966) is [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1C(=O)NC1CCCC1.
What is the InChIKey of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is DCJOEAAUYUOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c28-21-13-19(23(30)17-10-4-3-9-16(17)21)25(32)33-14-22(29)27-20-12-6-5-11-18(20)24(31)26-15-7-1-2-8-15/h3-6,9-13,15,28,30H,1-2,7-8,14H2,(H,26,31)(H,27,29).
What are the key properties of [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 40813966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).