4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one

C35H23F3O4 — CID 100959802

IUPAC4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C3C(c4ccc(F)cc4)C(c4ccc(F)cc4)C3c3cc(=O)oc4ccccc34)c2cc1F
InChIInChI=1S/C35H23F3O4/c1-18-14-29-24(15-27(18)38)26(17-31(40)42-29)35-33(20-8-12-22(37)13-9-20)32(19-6-10-21(36)11-7-19)34(35)25-16-30(39)41-28-5-3-2-4-23(25)28/h2-17,32-35H,1H3
InChIKeyAHSFSWUSJUAVRU-UHFFFAOYSA-N
MW564.56 g/mol
LogP8.07
Rot. Bonds4

About 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one

4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one (PubChem CID 100959802) has the molecular formula C35H23F3O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one
PubChem CID100959802
Molecular FormulaC35H23F3O4
Molecular Weight564.56 g/mol
Exact Mass564.15
IUPAC Name4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C3C(c4ccc(F)cc4)C(c4ccc(F)cc4)C3c3cc(=O)oc4ccccc34)c2cc1F
InChIInChI=1S/C35H23F3O4/c1-18-14-29-24(15-27(18)38)26(17-31(40)42-29)35-33(20-8-12-22(37)13-9-20)32(19-6-10-21(36)11-7-19)34(35)25-16-30(39)41-28-5-3-2-4-23(25)28/h2-17,32-35H,1H3
InChIKeyAHSFSWUSJUAVRU-UHFFFAOYSA-N
XLogP8.07
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 58.07
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 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one?
The IUPAC name of 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one (CID 100959802) is 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one.
What is the SMILES notation for 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one?
The canonical SMILES for 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one is Cc1cc2oc(=O)cc(C3C(c4ccc(F)cc4)C(c4ccc(F)cc4)C3c3cc(=O)oc4ccccc34)c2cc1F.
What is the InChIKey of 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one?
The InChIKey is AHSFSWUSJUAVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3O4/c1-18-14-29-24(15-27(18)38)26(17-31(40)42-29)35-33(20-8-12-22(37)13-9-20)32(19-6-10-21(36)11-7-19)34(35)25-16-30(39)41-28-5-3-2-4-23(25)28/h2-17,32-35H,1H3.
What are the key properties of 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one?
4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one has a molecular weight of 564.56 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(4-fluorophenyl)-4-(2-oxochromen-4-yl)cyclobutyl]-6-fluoro-7-methylchromen-2-one is sourced from PubChem (CID 100959802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).