3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one

C17H14O4 — CID 914972

IUPAC3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
SMILESCC(=O)[C@H](C)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C17H14O4/c1-10(18)11(2)20-12-7-8-14-13-5-3-4-6-15(13)17(19)21-16(14)9-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyNTCZZFLTUKWCHE-NSHDSACASA-N
MW282.30 g/mol
LogP3.30
Rot. Bonds3

About 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one

3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one (PubChem CID 914972) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
PubChem CID914972
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
SMILESCC(=O)[C@H](C)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C17H14O4/c1-10(18)11(2)20-12-7-8-14-13-5-3-4-6-15(13)17(19)21-16(14)9-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyNTCZZFLTUKWCHE-NSHDSACASA-N
XLogP3.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583822
(2S)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583820
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
CID 41068327
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
methyl (2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetate
CID 7345331
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 146043344
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one (CID 914972) is 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one is CC(=O)[C@H](C)Oc1ccc2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one?
The InChIKey is NTCZZFLTUKWCHE-NSHDSACASA-N. The full InChI is InChI=1S/C17H14O4/c1-10(18)11(2)20-12-7-8-14-13-5-3-4-6-15(13)17(19)21-16(14)9-12/h3-9,11H,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one?
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one has a molecular weight of 282.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).