1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one

C41H26F6O4 — CID 54440553

IUPAC1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccccc1C=CC=CC(=O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C41H26F6O4/c1-49-36-13-7-3-9-25(36)8-2-6-12-35(48)26-14-23-32-31-10-4-5-11-33(31)41(34(32)24-26,27-15-19-29(20-16-27)50-39(46)37(42)43)28-17-21-30(22-18-28)51-40(47)38(44)45/h2-24H,1H3
InChIKeyWNUHRBOZSPBTSW-UHFFFAOYSA-N
MW696.64 g/mol
LogP11.34
Rot. Bonds11

About 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one

1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one (PubChem CID 54440553) has the molecular formula C41H26F6O4 and a molecular weight of 696.64 g/mol. Its IUPAC name is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one
PubChem CID54440553
Molecular FormulaC41H26F6O4
Molecular Weight696.64 g/mol
Exact Mass696.17
IUPAC Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccccc1C=CC=CC(=O)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C41H26F6O4/c1-49-36-13-7-3-9-25(36)8-2-6-12-35(48)26-14-23-32-31-10-4-5-11-33(31)41(34(32)24-26,27-15-19-29(20-16-27)50-39(46)37(42)43)28-17-21-30(22-18-28)51-40(47)38(44)45/h2-24H,1H3
InChIKeyWNUHRBOZSPBTSW-UHFFFAOYSA-N
XLogP11.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 511.34
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'}, {'alert_name': 'polyene', '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]-5-(2-methoxyphenyl)penta-2,4-dien-1-one?
The IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one (CID 54440553) is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one.
What is the SMILES notation for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one?
The canonical SMILES for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one is COc1ccccc1C=CC=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]-5-(2-methoxyphenyl)penta-2,4-dien-1-one?
The InChIKey is WNUHRBOZSPBTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6O4/c1-49-36-13-7-3-9-25(36)8-2-6-12-35(48)26-14-23-32-31-10-4-5-11-33(31)41(34(32)24-26,27-15-19-29(20-16-27)50-39(46)37(42)43)28-17-21-30(22-18-28)51-40(47)38(44)45/h2-24H,1H3.
What are the key properties of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one?
1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-(2-methoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 696.64 g/mol, XLogP of 11.34, 11 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]-5-(2-methoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 54440553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).