1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide

C40H37Br4O2- — CID 162213493

IUPAC1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide
SMILESCCc1ccc(Br)cc1.COc1ccc(C=O)c(C)c1.Cc1cc(/C=C/c2ccc(Br)cc2)ccc1/C=C/c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C23H18Br2.C9H10O2.C8H9Br.BrH/c1-17-16-20(3-2-18-6-12-22(24)13-7-18)5-11-21(17)10-4-19-8-14-23(25)15-9-19;1-7-5-9(11-2)4-3-8(7)6-10;1-2-7-3-5-8(9)6-4-7;/h2-16H,1H3;3-6H,1-2H3;3-6H,2H2,1H3;1H/p-1/b3-2+,10-4+;;;
InChIKeyJVSJFTDHGYEENF-KGOIORJZSA-M
MW869.35 g/mol
LogP9.69
Rot. Bonds7

About 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide

1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide (PubChem CID 162213493) has the molecular formula C40H37Br4O2- and a molecular weight of 869.35 g/mol. Its IUPAC name is 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide.

Molecular Properties

Compound Name1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide
PubChem CID162213493
Molecular FormulaC40H37Br4O2-
Molecular Weight869.35 g/mol
Exact Mass864.95
IUPAC Name1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide
SMILESCCc1ccc(Br)cc1.COc1ccc(C=O)c(C)c1.Cc1cc(/C=C/c2ccc(Br)cc2)ccc1/C=C/c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C23H18Br2.C9H10O2.C8H9Br.BrH/c1-17-16-20(3-2-18-6-12-22(24)13-7-18)5-11-21(17)10-4-19-8-14-23(25)15-9-19;1-7-5-9(11-2)4-3-8(7)6-10;1-2-7-3-5-8(9)6-4-7;/h2-16H,1H3;3-6H,1-2H3;3-6H,2H2,1H3;1H/p-1/b3-2+,10-4+;;;
InChIKeyJVSJFTDHGYEENF-KGOIORJZSA-M
XLogP9.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.35
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(E)-2-(4-bromophenyl)ethenyl]naphthalene;1-bromo-4-ethylbenzene;4-methoxynaphthalene-1-carbaldehyde;bromide
CID 160911884
4-(4-ethylphenoxy)-2-methylbenzaldehyde
CID 63534458
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
ethanamine;1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 159851450
4-(6-bromonaphthalen-2-yl)oxy-2-methylbenzaldehyde
CID 63535814
1-bromo-4-[(E)-3-(4-methoxyphenyl)prop-1-enyl]benzene
CID 101485865
1-[(E)-but-1-enyl]-4-methoxy-2-methylbenzene
CID 145499218
1-[(E)-2-bromoethenyl]-4-methoxy-2-methylbenzene
CID 121395712
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 15189859
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
3-[(E)-2-(4-methoxy-2-methylphenyl)ethenyl]benzenesulfonamide
CID 155479582
2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481780

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide?
The IUPAC name of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide (CID 162213493) is 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide.
What is the SMILES notation for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide?
The canonical SMILES for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide is CCc1ccc(Br)cc1.COc1ccc(C=O)c(C)c1.Cc1cc(/C=C/c2ccc(Br)cc2)ccc1/C=C/c1ccc(Br)cc1.[Br-].
What is the InChIKey of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide?
The InChIKey is JVSJFTDHGYEENF-KGOIORJZSA-M. The full InChI is InChI=1S/C23H18Br2.C9H10O2.C8H9Br.BrH/c1-17-16-20(3-2-18-6-12-22(24)13-7-18)5-11-21(17)10-4-19-8-14-23(25)15-9-19;1-7-5-9(11-2)4-3-8(7)6-10;1-2-7-3-5-8(9)6-4-7;/h2-16H,1H3;3-6H,1-2H3;3-6H,2H2,1H3;1H/p-1/b3-2+,10-4+;;;.
What are the key properties of 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide?
1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide has a molecular weight of 869.35 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-(4-bromophenyl)ethenyl]-2-methylbenzene;1-bromo-4-ethylbenzene;4-methoxy-2-methylbenzaldehyde;bromide is sourced from PubChem (CID 162213493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).