3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one

C25H22O4 — CID 10810185

IUPAC3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
SMILESCc1c(C)c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C25H22O4/c1-17-18(2)25(26)29-22-14-24(28-16-20-11-7-4-8-12-20)23(13-21(17)22)27-15-19-9-5-3-6-10-19/h3-14H,15-16H2,1-2H3
InChIKeyYKJXDTJLDGKBET-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.57
Rot. Bonds6

About 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one

3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one (PubChem CID 10810185) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
PubChem CID10810185
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
SMILESCc1c(C)c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2oc1=O
InChIInChI=1S/C25H22O4/c1-17-18(2)25(26)29-22-14-24(28-16-20-11-7-4-8-12-20)23(13-21(17)22)27-15-19-9-5-3-6-10-19/h3-14H,15-16H2,1-2H3
InChIKeyYKJXDTJLDGKBET-UHFFFAOYSA-N
XLogP5.57
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one?
The IUPAC name of 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one (CID 10810185) is 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one?
The canonical SMILES for 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one is Cc1c(C)c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one?
The InChIKey is YKJXDTJLDGKBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-17-18(2)25(26)29-22-14-24(28-16-20-11-7-4-8-12-20)23(13-21(17)22)27-15-19-9-5-3-6-10-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one?
3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one has a molecular weight of 386.45 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one is sourced from PubChem (CID 10810185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).