pentyl 4-oxochromene-2-carboxylate

C15H16O4 — CID 141077364

IUPACpentyl 4-oxochromene-2-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C15H16O4/c1-2-3-6-9-18-15(17)14-10-12(16)11-7-4-5-8-13(11)19-14/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyDBFMPECAXQKXJZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.14
Rot. Bonds5

About pentyl 4-oxochromene-2-carboxylate

pentyl 4-oxochromene-2-carboxylate (PubChem CID 141077364) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is pentyl 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namepentyl 4-oxochromene-2-carboxylate
PubChem CID141077364
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namepentyl 4-oxochromene-2-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C15H16O4/c1-2-3-6-9-18-15(17)14-10-12(16)11-7-4-5-8-13(11)19-14/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyDBFMPECAXQKXJZ-UHFFFAOYSA-N
XLogP3.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
cyclohexylmethyl 4-oxochromene-2-carboxylate
CID 769492

Frequently Asked Questions

What is the IUPAC name of pentyl 4-oxochromene-2-carboxylate?
The IUPAC name of pentyl 4-oxochromene-2-carboxylate (CID 141077364) is pentyl 4-oxochromene-2-carboxylate.
What is the SMILES notation for pentyl 4-oxochromene-2-carboxylate?
The canonical SMILES for pentyl 4-oxochromene-2-carboxylate is CCCCCOC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of pentyl 4-oxochromene-2-carboxylate?
The InChIKey is DBFMPECAXQKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-3-6-9-18-15(17)14-10-12(16)11-7-4-5-8-13(11)19-14/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of pentyl 4-oxochromene-2-carboxylate?
pentyl 4-oxochromene-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-oxochromene-2-carboxylate is sourced from PubChem (CID 141077364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).