(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone

C30H40N2O5 — CID 10209258

IUPAC(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
InChIKeyYIYARJKYRBMMJG-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.59
Rot. Bonds17

About (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone

(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone (PubChem CID 10209258) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
PubChem CID10209258
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
InChIKeyYIYARJKYRBMMJG-UHFFFAOYSA-N
XLogP7.59
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dronedarone
CID 208898
Dronedarone Hydrochloride
CID 219025
4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
Debutyldronedarone
CID 10255437
N-[2-butyl-3-{4-[(3-amino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide
CID 10095002
(E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 137654452
(E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 137660325
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide
CID 53472544
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 127050576
(E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 137633438
Dibenzofuran, 2,8-dinitro-
CID 154576

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone?
The IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone (CID 10209258) is (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone.
What is the SMILES notation for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone?
The canonical SMILES for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone?
The InChIKey is YIYARJKYRBMMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3.
What are the key properties of (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone?
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone has a molecular weight of 508.66 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 10209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).