9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one

C32H33F5O — CID 123885886

IUPAC9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one
SMILESCc1ccc2c(c1)CCCCC(Cc1ccc(F)c(F)c1)CCCC(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C32H33F5O/c1-21-9-15-28-25(17-21)7-3-2-5-22(18-24-12-16-29(33)30(34)20-24)6-4-8-26(31(28)38)19-23-10-13-27(14-11-23)32(35,36)37/h9-17,20,22,26H,2-8,18-19H2,1H3
InChIKeyFDOMBFUWRKHAIZ-UHFFFAOYSA-N
MW528.61 g/mol
LogP9.09
Rot. Bonds4

About 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one

9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one (PubChem CID 123885886) has the molecular formula C32H33F5O and a molecular weight of 528.61 g/mol. Its IUPAC name is 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one.

Molecular Properties

Compound Name9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one
PubChem CID123885886
Molecular FormulaC32H33F5O
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one
SMILESCc1ccc2c(c1)CCCCC(Cc1ccc(F)c(F)c1)CCCC(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C32H33F5O/c1-21-9-15-28-25(17-21)7-3-2-5-22(18-24-12-16-29(33)30(34)20-24)6-4-8-26(31(28)38)19-23-10-13-27(14-11-23)32(35,36)37/h9-17,20,22,26H,2-8,18-19H2,1H3
InChIKeyFDOMBFUWRKHAIZ-UHFFFAOYSA-N
XLogP9.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one with MolForge

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CID 1247781

Frequently Asked Questions

What is the IUPAC name of 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one?
The IUPAC name of 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one (CID 123885886) is 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one.
What is the SMILES notation for 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one?
The canonical SMILES for 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one is Cc1ccc2c(c1)CCCCC(Cc1ccc(F)c(F)c1)CCCC(Cc1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one?
The InChIKey is FDOMBFUWRKHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F5O/c1-21-9-15-28-25(17-21)7-3-2-5-22(18-24-12-16-29(33)30(34)20-24)6-4-8-26(31(28)38)19-23-10-13-27(14-11-23)32(35,36)37/h9-17,20,22,26H,2-8,18-19H2,1H3.
What are the key properties of 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one?
9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one has a molecular weight of 528.61 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,4-difluorophenyl)methyl]-3-methyl-13-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,9,10,11,12,13-octahydro-5H-benzo[12]annulen-14-one is sourced from PubChem (CID 123885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).