[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone

C42H41NO3 — CID 71455057

IUPAC[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
SMILESCN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
InChIKeyOLFQQYIGGPZATM-UHFFFAOYSA-N
MW607.79 g/mol
LogP10.46
Rot. Bonds15

About [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone (PubChem CID 71455057) has the molecular formula C42H41NO3 and a molecular weight of 607.79 g/mol. Its IUPAC name is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
PubChem CID71455057
Molecular FormulaC42H41NO3
Molecular Weight607.79 g/mol
Exact Mass607.31
IUPAC Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
SMILESCN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
InChIKeyOLFQQYIGGPZATM-UHFFFAOYSA-N
XLogP10.46
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
CID 71541366
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
(4-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51349518
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
CID 53231147
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone (CID 71455057) is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone is CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1.
What is the InChIKey of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone?
The InChIKey is OLFQQYIGGPZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3.
What are the key properties of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone?
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone has a molecular weight of 607.79 g/mol, XLogP of 10.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 71455057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).