(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal

C23H25BrO2 — CID 102449373

IUPAC(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal
SMILESCc1cc(C)c(C(=O)/C=C/C(C)C(CC=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C23H25BrO2/c1-15-13-17(3)23(18(4)14-15)22(26)10-5-16(2)21(11-12-25)19-6-8-20(24)9-7-19/h5-10,12-14,16,21H,11H2,1-4H3/b10-5+
InChIKeySCFGVUVWEYKYRM-BJMVGYQFSA-N
MW413.36 g/mol
LogP6.12
Rot. Bonds7

About (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal

(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal (PubChem CID 102449373) has the molecular formula C23H25BrO2 and a molecular weight of 413.36 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal
PubChem CID102449373
Molecular FormulaC23H25BrO2
Molecular Weight413.36 g/mol
Exact Mass412.10
IUPAC Name(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal
SMILESCc1cc(C)c(C(=O)/C=C/C(C)C(CC=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C23H25BrO2/c1-15-13-17(3)23(18(4)14-15)22(26)10-5-16(2)21(11-12-25)19-6-8-20(24)9-7-19/h5-10,12-14,16,21H,11H2,1-4H3/b10-5+
InChIKeySCFGVUVWEYKYRM-BJMVGYQFSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 135060925
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
CID 124638004
(2R,3R)-2-(4-bromophenyl)-3-(4-methylphenyl)butan-1-ol
CID 10881709
3,4-diphenylpentanal
CID 102432987
3-(4-bromophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 66669284
3-(4-bromophenyl)-3-chloropropanal
CID 87667341
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284
1-(4-bromophenyl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 55188112

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal?
The IUPAC name of (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal (CID 102449373) is (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal.
What is the SMILES notation for (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal?
The canonical SMILES for (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal is Cc1cc(C)c(C(=O)/C=C/C(C)C(CC=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal?
The InChIKey is SCFGVUVWEYKYRM-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H25BrO2/c1-15-13-17(3)23(18(4)14-15)22(26)10-5-16(2)21(11-12-25)19-6-8-20(24)9-7-19/h5-10,12-14,16,21H,11H2,1-4H3/b10-5+.
What are the key properties of (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal?
(E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal has a molecular weight of 413.36 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-4-methyl-7-oxo-7-(2,4,6-trimethylphenyl)hept-5-enal is sourced from PubChem (CID 102449373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).