1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene

C33H48Cl2O2 — CID 57214176

IUPAC1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene
SMILESClc1ccc(COCCCCCCCCCC=CCCCCCCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H48Cl2O2/c34-31-21-19-30(20-22-31)29-36-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-37-33-25-23-32(35)24-26-33/h1-2,19-26H,3-18,27-29H2
InChIKeyUCKPSKXKTUCWSU-UHFFFAOYSA-N
MW547.65 g/mol
LogP11.39
Rot. Bonds23

About 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene

1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene (PubChem CID 57214176) has the molecular formula C33H48Cl2O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene
PubChem CID57214176
Molecular FormulaC33H48Cl2O2
Molecular Weight547.65 g/mol
Exact Mass546.30
IUPAC Name1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene
SMILESClc1ccc(COCCCCCCCCCC=CCCCCCCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H48Cl2O2/c34-31-21-19-30(20-22-31)29-36-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-37-33-25-23-32(35)24-26-33/h1-2,19-26H,3-18,27-29H2
InChIKeyUCKPSKXKTUCWSU-UHFFFAOYSA-N
XLogP11.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
1-chloro-4-[(E)-12-chloro-12,12-difluorododec-10-enoxy]benzene
CID 19915353
1-chloro-4-[[4-(2-fluoroethoxy)phenyl]methoxymethyl]benzene
CID 13367652
5-[4-(4-chlorophenoxy)butoxy]pentan-1-amine
CID 82353611
6-[[4-(2-hydroxyethoxy)phenyl]methoxy]hexan-1-ol
CID 126733127
4-[(4-chlorophenyl)methoxy]-N-methylbutan-1-amine
CID 65125313
1-chloro-4-[[4-(5,5-dichloropent-4-enoxy)phenoxy]methyl]benzene
CID 71409019
3-[4-(4-chlorophenoxy)butoxy]propan-1-amine
CID 82352662
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
6-[(4-chlorophenyl)methoxy]hexan-2-one
CID 65126289

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene?
The IUPAC name of 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene (CID 57214176) is 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene.
What is the SMILES notation for 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene?
The canonical SMILES for 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene is Clc1ccc(COCCCCCCCCCC=CCCCCCCCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene?
The InChIKey is UCKPSKXKTUCWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48Cl2O2/c34-31-21-19-30(20-22-31)29-36-27-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28-37-33-25-23-32(35)24-26-33/h1-2,19-26H,3-18,27-29H2.
What are the key properties of 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene?
1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene has a molecular weight of 547.65 g/mol, XLogP of 11.39, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[20-(4-chlorophenoxy)icos-10-enoxymethyl]benzene is sourced from PubChem (CID 57214176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).