[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone

C20H19Cl2NO4 — CID 139747643

IUPAC[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CC=CC1
InChIInChI=1S/C20H19Cl2NO4/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/h1-2,4-7,12-13,24H,3,8-11H2
InChIKeyGZDNIZQFUAXCLP-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.56
Rot. Bonds7

About [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone

[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 139747643) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID139747643
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CC=CC1
InChIInChI=1S/C20H19Cl2NO4/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/h1-2,4-7,12-13,24H,3,8-11H2
InChIKeyGZDNIZQFUAXCLP-UHFFFAOYSA-N
XLogP4.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone (CID 139747643) is [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone is O=C(c1ccc(OCCCOc2c(Cl)cc(O)cc2Cl)cc1)N1CC=CC1.
What is the InChIKey of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is GZDNIZQFUAXCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/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/h1-2,4-7,12-13,24H,3,8-11H2.
What are the key properties of [4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone?
[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 408.28 g/mol, XLogP of 4.56, 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]-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 139747643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).