1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone

C40H45Br2ClO — CID 161311704

IUPAC1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone
SMILESCCCCCCc1ccc(/C(Cl)=C/c2ccc(Br)cc2)cc1.CCCCCCc1ccc(C(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrCl.C20H23BrO/c2*1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)15-17-9-13-19(21)14-10-17/h7-15H,2-6H2,1H3;7-14H,2-6,15H2,1H3/b20-15-;
InChIKeyVIYZRYIGMPMYGQ-CRDKNBMZSA-N
MW737.06 g/mol
LogP13.31
Rot. Bonds15

About 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone

1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone (PubChem CID 161311704) has the molecular formula C40H45Br2ClO and a molecular weight of 737.06 g/mol. Its IUPAC name is 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone.

Molecular Properties

Compound Name1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone
PubChem CID161311704
Molecular FormulaC40H45Br2ClO
Molecular Weight737.06 g/mol
Exact Mass734.15
IUPAC Name1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone
SMILESCCCCCCc1ccc(/C(Cl)=C/c2ccc(Br)cc2)cc1.CCCCCCc1ccc(C(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrCl.C20H23BrO/c2*1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)15-17-9-13-19(21)14-10-17/h7-15H,2-6H2,1H3;7-14H,2-6,15H2,1H3/b20-15-;
InChIKeyVIYZRYIGMPMYGQ-CRDKNBMZSA-N
XLogP13.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.06
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
3-[(4-octylphenyl)methylidene]pentane-2,4-dione
CID 19104285
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone?
The IUPAC name of 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone (CID 161311704) is 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone.
What is the SMILES notation for 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone?
The canonical SMILES for 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone is CCCCCCc1ccc(/C(Cl)=C/c2ccc(Br)cc2)cc1.CCCCCCc1ccc(C(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone?
The InChIKey is VIYZRYIGMPMYGQ-CRDKNBMZSA-N. The full InChI is InChI=1S/C20H22BrCl.C20H23BrO/c2*1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)15-17-9-13-19(21)14-10-17/h7-15H,2-6H2,1H3;7-14H,2-6,15H2,1H3/b20-15-;.
What are the key properties of 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone?
1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone has a molecular weight of 737.06 g/mol, XLogP of 13.31, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(Z)-2-chloro-2-(4-hexylphenyl)ethenyl]benzene;2-(4-bromophenyl)-1-(4-hexylphenyl)ethanone is sourced from PubChem (CID 161311704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).