2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate

C22H20O6 — CID 175067132

IUPAC2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H20O6/c1-3-20(23)26-13-14(2)27-17-10-8-15(9-11-17)21(24)18-12-16-6-4-5-7-19(16)28-22(18)25/h4-12,14H,3,13H2,1-2H3
InChIKeySYJXYLKBEPCUDF-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.74
Rot. Bonds7

About 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate

2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate (PubChem CID 175067132) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate.

Molecular Properties

Compound Name2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
PubChem CID175067132
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H20O6/c1-3-20(23)26-13-14(2)27-17-10-8-15(9-11-17)21(24)18-12-16-6-4-5-7-19(16)28-22(18)25/h4-12,14H,3,13H2,1-2H3
InChIKeySYJXYLKBEPCUDF-UHFFFAOYSA-N
XLogP3.74
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-oxo-2-[4-[4-(2-oxochromene-3-carbonyl)phenoxy]phenyl]acetate
CID 172538975
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 29075985
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
CID 7785455
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
CID 166512537
3-[5-(2-oxochromene-3-carbonyl)-2-pyridinyl]chromen-2-one
CID 10949283
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
CID 7044549
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate?
The IUPAC name of 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate (CID 175067132) is 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate.
What is the SMILES notation for 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate?
The canonical SMILES for 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate is CCC(=O)OCC(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate?
The InChIKey is SYJXYLKBEPCUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-3-20(23)26-13-14(2)27-17-10-8-15(9-11-17)21(24)18-12-16-6-4-5-7-19(16)28-22(18)25/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate?
2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate has a molecular weight of 380.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate is sourced from PubChem (CID 175067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).