5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride

C39H36Br2ClFO4 — CID 158008974

IUPAC5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride
SMILESCCCCc1cc2cc(Br)ccc2o1.CCCCc1oc2ccc(Br)cc2c1C(=O)c1ccc(C)cc1.O=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C20H19BrO2.C12H13BrO.C7H4ClFO/c1-3-4-5-18-19(16-12-15(21)10-11-17(16)23-18)20(22)14-8-6-13(2)7-9-14;1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11;8-7(10)5-1-3-6(9)4-2-5/h6-12H,3-5H2,1-2H3;5-8H,2-4H2,1H3;1-4H
InChIKeyFEQKZNVJPVHHBD-UHFFFAOYSA-N
MW782.97 g/mol
LogP12.82
Rot. Bonds9

About 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride

5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride (PubChem CID 158008974) has the molecular formula C39H36Br2ClFO4 and a molecular weight of 782.97 g/mol. Its IUPAC name is 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride.

Molecular Properties

Compound Name5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride
PubChem CID158008974
Molecular FormulaC39H36Br2ClFO4
Molecular Weight782.97 g/mol
Exact Mass780.07
IUPAC Name5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride
SMILESCCCCc1cc2cc(Br)ccc2o1.CCCCc1oc2ccc(Br)cc2c1C(=O)c1ccc(C)cc1.O=C(Cl)c1ccc(F)cc1
InChIInChI=1S/C20H19BrO2.C12H13BrO.C7H4ClFO/c1-3-4-5-18-19(16-12-15(21)10-11-17(16)23-18)20(22)14-8-6-13(2)7-9-14;1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11;8-7(10)5-1-3-6(9)4-2-5/h6-12H,3-5H2,1-2H3;5-8H,2-4H2,1H3;1-4H
InChIKeyFEQKZNVJPVHHBD-UHFFFAOYSA-N
XLogP12.82
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
CID 155927268
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
(5-bromo-2-ethyl-1-benzofuran-3-yl)-pyridin-4-ylmethanone
CID 21489269
[4-(2-butyl-5-nitro-1-benzofuran-3-carbonyl)phenyl] 4-methylbenzenesulfonate
CID 71656411
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
2-butyl-1-benzofuran-5-carboxylic acid
CID 71574140
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The IUPAC name of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride (CID 158008974) is 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride.
What is the SMILES notation for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The canonical SMILES for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride is CCCCc1cc2cc(Br)ccc2o1.CCCCc1oc2ccc(Br)cc2c1C(=O)c1ccc(C)cc1.O=C(Cl)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
The InChIKey is FEQKZNVJPVHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO2.C12H13BrO.C7H4ClFO/c1-3-4-5-18-19(16-12-15(21)10-11-17(16)23-18)20(22)14-8-6-13(2)7-9-14;1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11;8-7(10)5-1-3-6(9)4-2-5/h6-12H,3-5H2,1-2H3;5-8H,2-4H2,1H3;1-4H.
What are the key properties of 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride?
5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride has a molecular weight of 782.97 g/mol, XLogP of 12.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-1-benzofuran;(5-bromo-2-butyl-1-benzofuran-3-yl)-(4-methylphenyl)methanone;4-fluorobenzoyl chloride is sourced from PubChem (CID 158008974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).