2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

C25H30Cl2N2O4 — CID 5053921

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C25H30Cl2N2O4/c1-16-14-20(26)6-8-22(16)32-18(3)24(30)28-10-5-11-29(13-12-28)25(31)19(4)33-23-9-7-21(27)15-17(23)2/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyFCBGHVSDXYGNQG-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.91
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 5053921) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID5053921
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1
InChIInChI=1S/C25H30Cl2N2O4/c1-16-14-20(26)6-8-22(16)32-18(3)24(30)28-10-5-11-29(13-12-28)25(31)19(4)33-23-9-7-21(27)15-17(23)2/h6-9,14-15,18-19H,5,10-13H2,1-4H3
InChIKeyFCBGHVSDXYGNQG-UHFFFAOYSA-N
XLogP4.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 5053921) is 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FCBGHVSDXYGNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-16-14-20(26)6-8-22(16)32-18(3)24(30)28-10-5-11-29(13-12-28)25(31)19(4)33-23-9-7-21(27)15-17(23)2/h6-9,14-15,18-19H,5,10-13H2,1-4H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 493.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 5053921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).