3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one

C47H28F6O4 — CID 54439374

IUPAC3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-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)c1cc(C(=O)C=Cc3ccccc3)ccc1-2
InChIInChI=1S/C47H28F6O4/c48-43(49)45(52)56-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)57-46(53)44(50)51)39-27-31(41(54)25-11-29-7-3-1-4-8-29)13-23-37(39)38-24-14-32(28-40(38)47)42(55)26-12-30-9-5-2-6-10-30/h1-28H
InChIKeyWMZOJELEMRTQGO-UHFFFAOYSA-N
MW770.73 g/mol
LogP12.67
Rot. Bonds12

About 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one

3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one (PubChem CID 54439374) has the molecular formula C47H28F6O4 and a molecular weight of 770.73 g/mol. Its IUPAC name is 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one
PubChem CID54439374
Molecular FormulaC47H28F6O4
Molecular Weight770.73 g/mol
Exact Mass770.19
IUPAC Name3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-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)c1cc(C(=O)C=Cc3ccccc3)ccc1-2
InChIInChI=1S/C47H28F6O4/c48-43(49)45(52)56-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)57-46(53)44(50)51)39-27-31(41(54)25-11-29-7-3-1-4-8-29)13-23-37(39)38-24-14-32(28-40(38)47)42(55)26-12-30-9-5-2-6-10-30/h1-28H
InChIKeyWMZOJELEMRTQGO-UHFFFAOYSA-N
XLogP12.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.73
LogP ≤ 512.67
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 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one (CID 54439374) is 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-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)c1cc(C(=O)C=Cc3ccccc3)ccc1-2.
What is the InChIKey of 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The InChIKey is WMZOJELEMRTQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F6O4/c48-43(49)45(52)56-35-19-15-33(16-20-35)47(34-17-21-36(22-18-34)57-46(53)44(50)51)39-27-31(41(54)25-11-29-7-3-1-4-8-29)13-23-37(39)38-24-14-32(28-40(38)47)42(55)26-12-30-9-5-2-6-10-30/h1-28H.
What are the key properties of 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one has a molecular weight of 770.73 g/mol, XLogP of 12.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[7-(3-phenylprop-2-enoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one is sourced from PubChem (CID 54439374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).