[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone

C20H21Cl2NO4 — CID 67719390

IUPAC[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C20H21Cl2NO4/c21-17-12-15(24)13-18(22)19(17)27-11-3-10-26-16-6-4-14(5-7-16)20(25)23-8-1-2-9-23/h4-7,12-13,24H,1-3,8-11H2
InChIKeyUWNCZRKTQMVALG-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.78
Rot. Bonds7

About [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone

[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 67719390) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID67719390
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C20H21Cl2NO4/c21-17-12-15(24)13-18(22)19(17)27-11-3-10-26-16-6-4-14(5-7-16)20(25)23-8-1-2-9-23/h4-7,12-13,24H,1-3,8-11H2
InChIKeyUWNCZRKTQMVALG-UHFFFAOYSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone
CID 139747643
[3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]phenyl]-piperidin-1-ylmethanone
CID 139747652
3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-(2-chloroethoxy)phenyl]-pyrrolidin-1-ylmethanone;1-ethylpyrrolidine
CID 143297647
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
pyrrolidin-1-yl-[4-(thiophen-3-ylmethoxy)phenyl]methanone
CID 126830676
[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 67719390) is [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CCCC1.
What is the InChIKey of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UWNCZRKTQMVALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c21-17-12-15(24)13-18(22)19(17)27-11-3-10-26-16-6-4-14(5-7-16)20(25)23-8-1-2-9-23/h4-7,12-13,24H,1-3,8-11H2.
What are the key properties of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 410.30 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 67719390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).