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

C49H32F6O6 — CID 54459614

IUPAC3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]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)c1cc(C(=O)C=Cc3ccccc3OC)ccc1-2
InChIInChI=1S/C49H32F6O6/c1-58-43-9-5-3-7-29(43)13-25-41(56)31-11-23-37-38-24-12-32(42(57)26-14-30-8-4-6-10-44(30)59-2)28-40(38)49(39(37)27-31,33-15-19-35(20-16-33)60-47(54)45(50)51)34-17-21-36(22-18-34)61-48(55)46(52)53/h3-28H,1-2H3
InChIKeyXARYPYULOBAJRE-UHFFFAOYSA-N
MW830.78 g/mol
LogP12.69
Rot. Bonds14

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

3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one (PubChem CID 54459614) has the molecular formula C49H32F6O6 and a molecular weight of 830.78 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one
PubChem CID54459614
Molecular FormulaC49H32F6O6
Molecular Weight830.78 g/mol
Exact Mass830.21
IUPAC Name3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]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)c1cc(C(=O)C=Cc3ccccc3OC)ccc1-2
InChIInChI=1S/C49H32F6O6/c1-58-43-9-5-3-7-29(43)13-25-41(56)31-11-23-37-38-24-12-32(42(57)26-14-30-8-4-6-10-44(30)59-2)28-40(38)49(39(37)27-31,33-15-19-35(20-16-33)60-47(54)45(50)51)34-17-21-36(22-18-34)61-48(55)46(52)53/h3-28H,1-2H3
InChIKeyXARYPYULOBAJRE-UHFFFAOYSA-N
XLogP12.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.78
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one (CID 54459614) is 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-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-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]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)c1cc(C(=O)C=Cc3ccccc3OC)ccc1-2.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
The InChIKey is XARYPYULOBAJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32F6O6/c1-58-43-9-5-3-7-29(43)13-25-41(56)31-11-23-37-38-24-12-32(42(57)26-14-30-8-4-6-10-44(30)59-2)28-40(38)49(39(37)27-31,33-15-19-35(20-16-33)60-47(54)45(50)51)34-17-21-36(22-18-34)61-48(55)46(52)53/h3-28H,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one?
3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one has a molecular weight of 830.78 g/mol, XLogP of 12.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[7-[3-(2-methoxyphenyl)prop-2-enoyl]-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]prop-2-en-1-one is sourced from PubChem (CID 54459614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).