3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate

C25H20O6 — CID 144565309

IUPAC3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCC(c1ccc(O)cc1)c1ccc(O)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H20O6/c26-19-9-5-16(6-10-19)21(17-7-11-20(27)12-8-17)13-14-30-24(28)22-15-18-3-1-2-4-23(18)31-25(22)29/h1-12,15,21,26-27H,13-14H2
InChIKeyFRZZIQRHMPJBBY-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.58
Rot. Bonds6

About 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate

3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate (PubChem CID 144565309) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
PubChem CID144565309
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCC(c1ccc(O)cc1)c1ccc(O)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H20O6/c26-19-9-5-16(6-10-19)21(17-7-11-20(27)12-8-17)13-14-30-24(28)22-15-18-3-1-2-4-23(18)31-25(22)29/h1-12,15,21,26-27H,13-14H2
InChIKeyFRZZIQRHMPJBBY-UHFFFAOYSA-N
XLogP4.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
N-[1-(4-hydroxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 4917419
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707731
2-oxochromene-3-carboxylic acid
CID 161011590
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate?
The IUPAC name of 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate (CID 144565309) is 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate?
The canonical SMILES for 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate is O=C(OCCC(c1ccc(O)cc1)c1ccc(O)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate?
The InChIKey is FRZZIQRHMPJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c26-19-9-5-16(6-10-19)21(17-7-11-20(27)12-8-17)13-14-30-24(28)22-15-18-3-1-2-4-23(18)31-25(22)29/h1-12,15,21,26-27H,13-14H2.
What are the key properties of 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate?
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 144565309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).