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

C39H24F6O4 — CID 54203395

IUPAC1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C39H24F6O4/c1-47-34-9-5-2-6-23(34)11-21-33(46)24-10-20-30-29-7-3-4-8-31(29)39(32(30)22-24,25-12-16-27(17-13-25)48-37(44)35(40)41)26-14-18-28(19-15-26)49-38(45)36(42)43/h2-22H,1H3
InChIKeyPQUTXZXXVPVKAS-UHFFFAOYSA-N
MW670.61 g/mol
LogP10.78
Rot. Bonds10

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

1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 54203395) has the molecular formula C39H24F6O4 and a molecular weight of 670.61 g/mol. Its IUPAC name is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID54203395
Molecular FormulaC39H24F6O4
Molecular Weight670.61 g/mol
Exact Mass670.16
IUPAC Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C39H24F6O4/c1-47-34-9-5-2-6-23(34)11-21-33(46)24-10-20-30-29-7-3-4-8-31(29)39(32(30)22-24,25-12-16-27(17-13-25)48-37(44)35(40)41)26-14-18-28(19-15-26)49-38(45)36(42)43/h2-22H,1H3
InChIKeyPQUTXZXXVPVKAS-UHFFFAOYSA-N
XLogP10.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 54203395) is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)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-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PQUTXZXXVPVKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6O4/c1-47-34-9-5-2-6-23(34)11-21-33(46)24-10-20-30-29-7-3-4-8-31(29)39(32(30)22-24,25-12-16-27(17-13-25)48-37(44)35(40)41)26-14-18-28(19-15-26)49-38(45)36(42)43/h2-22H,1H3.
What are the key properties of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 670.61 g/mol, XLogP of 10.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54203395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).