1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene

C30H44Cl2O2 — CID 21028376

IUPAC1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
SMILESCCCCC(CC)COc1c(Cl)ccc(C)c1-c1c(C)ccc(Cl)c1OCC(CC)CCCC
InChIInChI=1S/C30H44Cl2O2/c1-7-11-13-23(9-3)19-33-29-25(31)17-15-21(5)27(29)28-22(6)16-18-26(32)30(28)34-20-24(10-4)14-12-8-2/h15-18,23-24H,7-14,19-20H2,1-6H3
InChIKeyHCYAQKFPGQHACW-UHFFFAOYSA-N
MW507.59 g/mol
LogP10.47
Rot. Bonds15

About 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene

1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene (PubChem CID 21028376) has the molecular formula C30H44Cl2O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
PubChem CID21028376
Molecular FormulaC30H44Cl2O2
Molecular Weight507.59 g/mol
Exact Mass506.27
IUPAC Name1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
SMILESCCCCC(CC)COc1c(Cl)ccc(C)c1-c1c(C)ccc(Cl)c1OCC(CC)CCCC
InChIInChI=1S/C30H44Cl2O2/c1-7-11-13-23(9-3)19-33-29-25(31)17-15-21(5)27(29)28-22(6)16-18-26(32)30(28)34-20-24(10-4)14-12-8-2/h15-18,23-24H,7-14,19-20H2,1-6H3
InChIKeyHCYAQKFPGQHACW-UHFFFAOYSA-N
XLogP10.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-3-[3-chloro-6-methyl-2-(2-methylpropoxy)phenyl]-4-methyl-2-(2-methylpropoxy)benzene
CID 21028359
1-(2-ethylhexoxy)-2-[2-(2-ethylhexoxy)-6-methylphenyl]-3-methylbenzene
CID 21028375
[4-(2-ethylhexoxy)-3,5-dimethylphenyl]methanamine
CID 55191930
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[2-(2-ethylhexoxy)-3-methylphenyl]ethanamine
CID 112614853
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
2-chloro-4-(chloromethyl)-1-(2-ethylhexoxy)benzene
CID 55224763
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
CID 174926465
CID 174926465

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene?
The IUPAC name of 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene (CID 21028376) is 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene?
The canonical SMILES for 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene is CCCCC(CC)COc1c(Cl)ccc(C)c1-c1c(C)ccc(Cl)c1OCC(CC)CCCC.
What is the InChIKey of 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene?
The InChIKey is HCYAQKFPGQHACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Cl2O2/c1-7-11-13-23(9-3)19-33-29-25(31)17-15-21(5)27(29)28-22(6)16-18-26(32)30(28)34-20-24(10-4)14-12-8-2/h15-18,23-24H,7-14,19-20H2,1-6H3.
What are the key properties of 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene?
1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene has a molecular weight of 507.59 g/mol, XLogP of 10.47, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene is sourced from PubChem (CID 21028376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).