(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one

C31H32Br2O2 — CID 118112279

IUPAC(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCCCCCCCCC2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C31H32Br2O2/c1-22(34)9-10-23-11-15-26(16-12-23)35-19-7-5-3-2-4-6-8-27-30-20-24(32)13-17-28(30)29-18-14-25(33)21-31(27)29/h9-18,20-21,27H,2-8,19H2,1H3/b10-9+
InChIKeyCSTFWFVFDLBUJF-MDZDMXLPSA-N
MW596.40 g/mol
LogP9.74
Rot. Bonds12

About (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one

(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one (PubChem CID 118112279) has the molecular formula C31H32Br2O2 and a molecular weight of 596.40 g/mol. Its IUPAC name is (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one
PubChem CID118112279
Molecular FormulaC31H32Br2O2
Molecular Weight596.40 g/mol
Exact Mass594.08
IUPAC Name(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCCCCCCCCC2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C31H32Br2O2/c1-22(34)9-10-23-11-15-26(16-12-23)35-19-7-5-3-2-4-6-8-27-30-20-24(32)13-17-28(30)29-18-14-25(33)21-31(27)29/h9-18,20-21,27H,2-8,19H2,1H3/b10-9+
InChIKeyCSTFWFVFDLBUJF-MDZDMXLPSA-N
XLogP9.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.40
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
CID 4712647
methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
CID 10413065
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-4-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]but-3-en-2-one
CID 87864023
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one (CID 118112279) is (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(OCCCCCCCCC2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one?
The InChIKey is CSTFWFVFDLBUJF-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H32Br2O2/c1-22(34)9-10-23-11-15-26(16-12-23)35-19-7-5-3-2-4-6-8-27-30-20-24(32)13-17-28(30)29-18-14-25(33)21-31(27)29/h9-18,20-21,27H,2-8,19H2,1H3/b10-9+.
What are the key properties of (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one?
(E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one has a molecular weight of 596.40 g/mol, XLogP of 9.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[8-(2,7-dibromo-9H-fluoren-9-yl)octoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 118112279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).