methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate

C24H25ClO5 — CID 141302889

IUPACmethyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
SMILESCCCCc1oc2ccc(C(=O)OC)cc2c1C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C24H25ClO5/c1-3-4-6-21-22(19-15-17(24(27)28-2)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyOENKPCVLYXYMBE-UHFFFAOYSA-N
MW428.91 g/mol
LogP5.80
Rot. Bonds10

About methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate

methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate (PubChem CID 141302889) has the molecular formula C24H25ClO5 and a molecular weight of 428.91 g/mol. Its IUPAC name is methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
PubChem CID141302889
Molecular FormulaC24H25ClO5
Molecular Weight428.91 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
SMILESCCCCc1oc2ccc(C(=O)OC)cc2c1C(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C24H25ClO5/c1-3-4-6-21-22(19-15-17(24(27)28-2)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyOENKPCVLYXYMBE-UHFFFAOYSA-N
XLogP5.80
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
methyl 2-butyl-3-[4-[2-[methyl-[2-(4-nitrophenyl)ethyl]amino]ethoxy]benzoyl]-1-benzofuran-5-carboxylate
CID 10231245
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
(5-amino-2-butyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 70653167
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-(3,3-diethoxypropoxy)phenyl]methanone
CID 71498257

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate (CID 141302889) is methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate is CCCCc1oc2ccc(C(=O)OC)cc2c1C(=O)c1ccc(OCCCCl)cc1.
What is the InChIKey of methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate?
The InChIKey is OENKPCVLYXYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO5/c1-3-4-6-21-22(19-15-17(24(27)28-2)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate?
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate has a molecular weight of 428.91 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate is sourced from PubChem (CID 141302889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).