2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C31H33BrO4 — CID 57340449

IUPAC2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(/C(Br)=C/c3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C31H33BrO4/c1-30(2)15-23(33)28(24(34)16-30)27(29-25(35)17-31(3,4)18-26(29)36)21-12-10-20(11-13-21)22(32)14-19-8-6-5-7-9-19/h5-14,27-29H,15-18H2,1-4H3/b22-14-
InChIKeyWWWCQVXPDKJHPI-HMAPJEAMSA-N
MW549.51 g/mol
LogP6.81
Rot. Bonds5

About 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 57340449) has the molecular formula C31H33BrO4 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID57340449
Molecular FormulaC31H33BrO4
Molecular Weight549.51 g/mol
Exact Mass548.16
IUPAC Name2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(/C(Br)=C/c3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C31H33BrO4/c1-30(2)15-23(33)28(24(34)16-30)27(29-25(35)17-31(3,4)18-26(29)36)21-12-10-20(11-13-21)22(32)14-19-8-6-5-7-9-19/h5-14,27-29H,15-18H2,1-4H3/b22-14-
InChIKeyWWWCQVXPDKJHPI-HMAPJEAMSA-N
XLogP6.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 57340449) is 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(c2ccc(/C(Br)=C/c3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is WWWCQVXPDKJHPI-HMAPJEAMSA-N. The full InChI is InChI=1S/C31H33BrO4/c1-30(2)15-23(33)28(24(34)16-30)27(29-25(35)17-31(3,4)18-26(29)36)21-12-10-20(11-13-21)22(32)14-19-8-6-5-7-9-19/h5-14,27-29H,15-18H2,1-4H3/b22-14-.
What are the key properties of 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 549.51 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-1-bromo-2-phenylethenyl]phenyl]-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 57340449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).