[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone

C27H33Cl2NO3 — CID 22741745

IUPAC[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H33Cl2NO3/c28-23-13-12-22(19-24(23)29)27(15-8-18-33-25-11-4-7-17-32-25)14-5-6-16-30(20-27)26(31)21-9-2-1-3-10-21/h1-3,9-10,12-13,19,25H,4-8,11,14-18,20H2
InChIKeyFTLHGZYIDYAGRM-UHFFFAOYSA-N
MW490.47 g/mol
LogP6.88
Rot. Bonds7

About [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone

[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone (PubChem CID 22741745) has the molecular formula C27H33Cl2NO3 and a molecular weight of 490.47 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
PubChem CID22741745
Molecular FormulaC27H33Cl2NO3
Molecular Weight490.47 g/mol
Exact Mass489.18
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H33Cl2NO3/c28-23-13-12-22(19-24(23)29)27(15-8-18-33-25-11-4-7-17-32-25)14-5-6-16-30(20-27)26(31)21-9-2-1-3-10-21/h1-3,9-10,12-13,19,25H,4-8,11,14-18,20H2
InChIKeyFTLHGZYIDYAGRM-UHFFFAOYSA-N
XLogP6.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone (CID 22741745) is [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCCC(CCCOC2CCCCO2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone?
The InChIKey is FTLHGZYIDYAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2NO3/c28-23-13-12-22(19-24(23)29)27(15-8-18-33-25-11-4-7-17-32-25)14-5-6-16-30(20-27)26(31)21-9-2-1-3-10-21/h1-3,9-10,12-13,19,25H,4-8,11,14-18,20H2.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone?
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone has a molecular weight of 490.47 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone is sourced from PubChem (CID 22741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).