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

C38H40ClNO4 — CID 71541366

IUPAC[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
SMILESCN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCl)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C38H40ClNO4/c1-40(28-29-12-6-5-7-13-29)25-10-3-2-4-11-26-42-32-22-18-31(19-23-32)38-36(34-14-8-9-15-35(34)44-38)37(41)30-16-20-33(21-17-30)43-27-24-39/h5-9,12-23H,2-4,10-11,24-28H2,1H3
InChIKeyWDKSTTCJHRNRDC-UHFFFAOYSA-N
MW610.19 g/mol
LogP9.41
Rot. Bonds17

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

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone (PubChem CID 71541366) has the molecular formula C38H40ClNO4 and a molecular weight of 610.19 g/mol. Its IUPAC name is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
PubChem CID71541366
Molecular FormulaC38H40ClNO4
Molecular Weight610.19 g/mol
Exact Mass609.26
IUPAC Name[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
SMILESCN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCl)cc2)cc1)Cc1ccccc1
InChIInChI=1S/C38H40ClNO4/c1-40(28-29-12-6-5-7-13-29)25-10-3-2-4-11-26-42-32-22-18-31(19-23-32)38-36(34-14-8-9-15-35(34)44-38)37(41)30-16-20-33(21-17-30)43-27-24-39/h5-9,12-23H,2-4,10-11,24-28H2,1H3
InChIKeyWDKSTTCJHRNRDC-UHFFFAOYSA-N
XLogP9.41
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.19
LogP ≤ 59.41
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

[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-(4-phenylphenyl)methanone
CID 71455057
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
CID 71458715
(4-chlorophenyl)-[2-[4-[3-(diethylamino)propoxy]phenyl]-1-benzofuran-3-yl]methanone
CID 21487900
[4-[3-(diethylamino)propoxy]phenyl]-[2-(4-propoxyphenyl)-1-benzofuran-3-yl]methanone
CID 21435375
[4-(dibenzylamino)phenyl]-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]methanone
CID 155547193
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
CID 53231147
[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-methoxyphenyl)-(2-phenyl-1-benzofuran-3-yl)methanone
CID 6613416
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone
CID 54105837
3-(4-ethoxybenzoyl)-2-phenylchromen-4-one
CID 134910996

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone?
The IUPAC name of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone (CID 71541366) is [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone.
What is the SMILES notation for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone?
The canonical SMILES for [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone is CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCl)cc2)cc1)Cc1ccccc1.
What is the InChIKey of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone?
The InChIKey is WDKSTTCJHRNRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClNO4/c1-40(28-29-12-6-5-7-13-29)25-10-3-2-4-11-26-42-32-22-18-31(19-23-32)38-36(34-14-8-9-15-35(34)44-38)37(41)30-16-20-33(21-17-30)43-27-24-39/h5-9,12-23H,2-4,10-11,24-28H2,1H3.
What are the key properties of [2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone?
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone has a molecular weight of 610.19 g/mol, XLogP of 9.41, 17 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-chloroethoxy)phenyl]methanone is sourced from PubChem (CID 71541366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).