1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one

C38H22F6O3 — CID 54486597

IUPAC1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C38H22F6O3/c39-34(40)36(43)46-27-16-12-25(13-17-27)38(26-14-18-28(19-15-26)47-37(44)35(41)42)31-9-5-4-8-29(31)30-20-11-24(22-32(30)38)33(45)21-10-23-6-2-1-3-7-23/h1-22H
InChIKeyXSTDUZHVWDINQX-UHFFFAOYSA-N
MW640.58 g/mol
LogP10.77
Rot. Bonds9

About 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one

1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 54486597) has the molecular formula C38H22F6O3 and a molecular weight of 640.58 g/mol. Its IUPAC name is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one
PubChem CID54486597
Molecular FormulaC38H22F6O3
Molecular Weight640.58 g/mol
Exact Mass640.15
IUPAC Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C38H22F6O3/c39-34(40)36(43)46-27-16-12-25(13-17-27)38(26-14-18-28(19-15-26)47-37(44)35(41)42)31-9-5-4-8-29(31)30-20-11-24(22-32(30)38)33(45)21-10-23-6-2-1-3-7-23/h1-22H
InChIKeyXSTDUZHVWDINQX-UHFFFAOYSA-N
XLogP10.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one (CID 54486597) is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2.
What is the InChIKey of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is XSTDUZHVWDINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F6O3/c39-34(40)36(43)46-27-16-12-25(13-17-27)38(26-14-18-28(19-15-26)47-37(44)35(41)42)31-9-5-4-8-29(31)30-20-11-24(22-32(30)38)33(45)21-10-23-6-2-1-3-7-23/h1-22H.
What are the key properties of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one?
1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 640.58 g/mol, XLogP of 10.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 54486597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).