16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

C33H36BrClF2O — CID 123856898

IUPAC16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESO=C1c2ccc(Br)cc2CCCCCC(Cc2ccc(F)c(F)c2)CCCCC1CCc1ccc(Cl)cc1
InChIInChI=1S/C33H36BrClF2O/c34-28-15-18-30-27(22-28)9-3-1-2-6-24(20-25-13-19-31(36)32(37)21-25)7-4-5-8-26(33(30)38)14-10-23-11-16-29(35)17-12-23/h11-13,15-19,21-22,24,26H,1-10,14,20H2
InChIKeyFVTSNJJNFMULMS-UHFFFAOYSA-N
MW602.00 g/mol
LogP10.35
Rot. Bonds5

About 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (PubChem CID 123856898) has the molecular formula C33H36BrClF2O and a molecular weight of 602.00 g/mol. Its IUPAC name is 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.

Molecular Properties

Compound Name16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
PubChem CID123856898
Molecular FormulaC33H36BrClF2O
Molecular Weight602.00 g/mol
Exact Mass600.16
IUPAC Name16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESO=C1c2ccc(Br)cc2CCCCCC(Cc2ccc(F)c(F)c2)CCCCC1CCc1ccc(Cl)cc1
InChIInChI=1S/C33H36BrClF2O/c34-28-15-18-30-27(22-28)9-3-1-2-6-24(20-25-13-19-31(36)32(37)21-25)7-4-5-8-26(33(30)38)14-10-23-11-16-29(35)17-12-23/h11-13,15-19,21-22,24,26H,1-10,14,20H2
InChIKeyFVTSNJJNFMULMS-UHFFFAOYSA-N
XLogP10.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.00
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The IUPAC name of 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (CID 123856898) is 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.
What is the SMILES notation for 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The canonical SMILES for 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is O=C1c2ccc(Br)cc2CCCCCC(Cc2ccc(F)c(F)c2)CCCCC1CCc1ccc(Cl)cc1.
What is the InChIKey of 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The InChIKey is FVTSNJJNFMULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrClF2O/c34-28-15-18-30-27(22-28)9-3-1-2-6-24(20-25-13-19-31(36)32(37)21-25)7-4-5-8-26(33(30)38)14-10-23-11-16-29(35)17-12-23/h11-13,15-19,21-22,24,26H,1-10,14,20H2.
What are the key properties of 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one has a molecular weight of 602.00 g/mol, XLogP of 10.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-3-[2-(4-chlorophenyl)ethyl]-8-[(3,4-difluorophenyl)methyl]bicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is sourced from PubChem (CID 123856898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).