(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one

C18H25BrO2 — CID 118112272

IUPAC(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCCCCCCCCBr)cc1
InChIInChI=1S/C18H25BrO2/c1-16(20)8-9-17-10-12-18(13-11-17)21-15-7-5-3-2-4-6-14-19/h8-13H,2-7,14-15H2,1H3/b9-8+
InChIKeyYTZMRWYLHVGUHK-CMDGGOBGSA-N
MW353.30 g/mol
LogP5.40
Rot. Bonds11

About (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one

(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one (PubChem CID 118112272) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
PubChem CID118112272
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCCCCCCCCBr)cc1
InChIInChI=1S/C18H25BrO2/c1-16(20)8-9-17-10-12-18(13-11-17)21-15-7-5-3-2-4-6-14-19/h8-13H,2-7,14-15H2,1H3/b9-8+
InChIKeyYTZMRWYLHVGUHK-CMDGGOBGSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
4-(10-bromodecoxy)benzaldehyde
CID 71345265
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(10-bromodecoxy)-4-[(E)-2-(4-chlorophenyl)ethenyl]benzene
CID 10253191
(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one
CID 118112279
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one (CID 118112272) is (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(OCCCCCCCCBr)cc1.
What is the InChIKey of (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one?
The InChIKey is YTZMRWYLHVGUHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-16(20)8-9-17-10-12-18(13-11-17)21-15-7-5-3-2-4-6-14-19/h8-13H,2-7,14-15H2,1H3/b9-8+.
What are the key properties of (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one?
(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one has a molecular weight of 353.30 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 118112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).