[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate

C23H29Cl2NO5 — CID 67719154

IUPAC[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate
SMILESCCCN(CCC)C(=O)Oc1ccc(OCCCCOc2c(Cl)cc(O)cc2Cl)cc1
InChIInChI=1S/C23H29Cl2NO5/c1-3-11-26(12-4-2)23(28)31-19-9-7-18(8-10-19)29-13-5-6-14-30-22-20(24)15-17(27)16-21(22)25/h7-10,15-16,27H,3-6,11-14H2,1-2H3
InChIKeyZVPJISZXAMOEKR-UHFFFAOYSA-N
MW470.39 g/mol
LogP6.56
Rot. Bonds12

About [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate

[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate (PubChem CID 67719154) has the molecular formula C23H29Cl2NO5 and a molecular weight of 470.39 g/mol. Its IUPAC name is [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate.

Molecular Properties

Compound Name[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate
PubChem CID67719154
Molecular FormulaC23H29Cl2NO5
Molecular Weight470.39 g/mol
Exact Mass469.14
IUPAC Name[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate
SMILESCCCN(CCC)C(=O)Oc1ccc(OCCCCOc2c(Cl)cc(O)cc2Cl)cc1
InChIInChI=1S/C23H29Cl2NO5/c1-3-11-26(12-4-2)23(28)31-19-9-7-18(8-10-19)29-13-5-6-14-30-22-20(24)15-17(27)16-21(22)25/h7-10,15-16,27H,3-6,11-14H2,1-2H3
InChIKeyZVPJISZXAMOEKR-UHFFFAOYSA-N
XLogP6.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3,5-dichlorophenol
CID 91234331
3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-(2,5-dihydropyrrol-1-yl)methanone
CID 139747643
[4-[3-(2,6-dichloro-4-hydroxyphenoxy)propoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 67719390
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
[4-[2-(2,3,4,5,6-pentachlorophenoxy)ethoxy]phenyl] 4-octoxybenzoate
CID 43835969
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
(4-hydroxyphenyl) (4-propoxyphenyl) carbonate
CID 57144136
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate?
The IUPAC name of [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate (CID 67719154) is [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate.
What is the SMILES notation for [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate?
The canonical SMILES for [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate is CCCN(CCC)C(=O)Oc1ccc(OCCCCOc2c(Cl)cc(O)cc2Cl)cc1.
What is the InChIKey of [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate?
The InChIKey is ZVPJISZXAMOEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO5/c1-3-11-26(12-4-2)23(28)31-19-9-7-18(8-10-19)29-13-5-6-14-30-22-20(24)15-17(27)16-21(22)25/h7-10,15-16,27H,3-6,11-14H2,1-2H3.
What are the key properties of [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate?
[4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate has a molecular weight of 470.39 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,6-dichloro-4-hydroxyphenoxy)butoxy]phenyl] N,N-dipropylcarbamate is sourced from PubChem (CID 67719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).