[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone

C31H35NO4 — CID 21435375

IUPAC[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
SMILESCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCN(CC)CC)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-4-21-34-25-18-14-24(15-19-25)31-29(27-10-7-8-11-28(27)36-31)30(33)23-12-16-26(17-13-23)35-22-9-20-32(5-2)6-3/h7-8,10-19H,4-6,9,20-22H2,1-3H3
InChIKeySJQZEJZKSXYNBY-UHFFFAOYSA-N
MW485.62 g/mol
LogP7.23
Rot. Bonds13

About [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone

[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone (PubChem CID 21435375) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
PubChem CID21435375
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
SMILESCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCN(CC)CC)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-4-21-34-25-18-14-24(15-19-25)31-29(27-10-7-8-11-28(27)36-31)30(33)23-12-16-26(17-13-23)35-22-9-20-32(5-2)6-3/h7-8,10-19H,4-6,9,20-22H2,1-3H3
InChIKeySJQZEJZKSXYNBY-UHFFFAOYSA-N
XLogP7.23
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
CID 71455057
[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
CID 21435354
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
CID 71541366
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
[3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-[4-(2-bromoethoxy)phenyl]-1-benzofuran-3-yl]methanone
CID 21488003
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
CID 22768868

Frequently Asked Questions

What is the IUPAC name of [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone (CID 21435375) is [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone is CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCN(CC)CC)cc2)cc1.
What is the InChIKey of [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone?
The InChIKey is SJQZEJZKSXYNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-4-21-34-25-18-14-24(15-19-25)31-29(27-10-7-8-11-28(27)36-31)30(33)23-12-16-26(17-13-23)35-22-9-20-32(5-2)6-3/h7-8,10-19H,4-6,9,20-22H2,1-3H3.
What are the key properties of [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone?
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone has a molecular weight of 485.62 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 21435375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).