4-oxo-8-propylchromene-2-carboperoxoic acid

C13H12O5 — CID 88699631

IUPAC4-oxo-8-propylchromene-2-carboperoxoic acid
SMILESCCCc1cccc2c(=O)cc(C(=O)OO)oc12
InChIInChI=1S/C13H12O5/c1-2-4-8-5-3-6-9-10(14)7-11(13(15)18-16)17-12(8)9/h3,5-7,16H,2,4H2,1H3
InChIKeyWSIRVCBIOWDMFW-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.38
Rot. Bonds3

About 4-oxo-8-propylchromene-2-carboperoxoic acid

4-oxo-8-propylchromene-2-carboperoxoic acid (PubChem CID 88699631) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-oxo-8-propylchromene-2-carboperoxoic acid.

Molecular Properties

Compound Name4-oxo-8-propylchromene-2-carboperoxoic acid
PubChem CID88699631
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-oxo-8-propylchromene-2-carboperoxoic acid
SMILESCCCc1cccc2c(=O)cc(C(=O)OO)oc12
InChIInChI=1S/C13H12O5/c1-2-4-8-5-3-6-9-10(14)7-11(13(15)18-16)17-12(8)9/h3,5-7,16H,2,4H2,1H3
InChIKeyWSIRVCBIOWDMFW-UHFFFAOYSA-N
XLogP2.38
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-amino-4-oxo-8-propylchromene-2-carboxylate
CID 2801547
ethyl 4-oxo-8-[[4-(2-quinolin-2-ylethoxy)phenoxy]methyl]chromene-2-carboxylate
CID 67903375
pentyl 4-oxochromene-2-carboxylate
CID 141077364
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
2-[2-(2,6-difluorophenyl)-4-oxochromen-8-yl]acetic acid
CID 19741674
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
CID 167543844
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
8-methoxy-4-propylchromen-2-one
CID 42602895
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
8-(diethoxyphosphorylamino)-4-oxochromene-2-carboxylic acid
CID 10246671
ethyl 8-[(4-hydroxyphenyl)sulfonylamino]-4-oxochromene-2-carboxylate
CID 139832919

Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-propylchromene-2-carboperoxoic acid?
The IUPAC name of 4-oxo-8-propylchromene-2-carboperoxoic acid (CID 88699631) is 4-oxo-8-propylchromene-2-carboperoxoic acid.
What is the SMILES notation for 4-oxo-8-propylchromene-2-carboperoxoic acid?
The canonical SMILES for 4-oxo-8-propylchromene-2-carboperoxoic acid is CCCc1cccc2c(=O)cc(C(=O)OO)oc12.
What is the InChIKey of 4-oxo-8-propylchromene-2-carboperoxoic acid?
The InChIKey is WSIRVCBIOWDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-2-4-8-5-3-6-9-10(14)7-11(13(15)18-16)17-12(8)9/h3,5-7,16H,2,4H2,1H3.
What are the key properties of 4-oxo-8-propylchromene-2-carboperoxoic acid?
4-oxo-8-propylchromene-2-carboperoxoic acid has a molecular weight of 248.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-propylchromene-2-carboperoxoic acid is sourced from PubChem (CID 88699631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).