1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene

C27H30Cl2O2 — CID 59573981

IUPAC1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Oc2ccc(C(C)C)cc2Cl)cc(Oc2ccc(C(C)C)cc2Cl)c1
InChIInChI=1S/C27H30Cl2O2/c1-16(2)19-7-9-26(24(28)13-19)30-22-11-21(18(5)6)12-23(15-22)31-27-10-8-20(17(3)4)14-25(27)29/h7-18H,1-6H3
InChIKeyPQJGIXNEGGPKOI-UHFFFAOYSA-N
MW457.44 g/mol
LogP9.95
Rot. Bonds7

About 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene

1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene (PubChem CID 59573981) has the molecular formula C27H30Cl2O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene
PubChem CID59573981
Molecular FormulaC27H30Cl2O2
Molecular Weight457.44 g/mol
Exact Mass456.16
IUPAC Name1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Oc2ccc(C(C)C)cc2Cl)cc(Oc2ccc(C(C)C)cc2Cl)c1
InChIInChI=1S/C27H30Cl2O2/c1-16(2)19-7-9-26(24(28)13-19)30-22-11-21(18(5)6)12-23(15-22)31-27-10-8-20(17(3)4)14-25(27)29/h7-18H,1-6H3
InChIKeyPQJGIXNEGGPKOI-UHFFFAOYSA-N
XLogP9.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
2-(2-chloro-4-methoxyphenoxy)-6-propan-2-ylnaphthalene
CID 91325108
(1S)-1-[3-chloro-4-(3,5-dimethylphenoxy)phenyl]ethanol
CID 55183054
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
(1S)-1-[4-(2-chloro-4-fluorophenoxy)phenyl]ethanol
CID 63374529
(1R)-1-[4-(4-bromophenoxy)-3-chlorophenyl]ethanol
CID 78941541
N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 81145340
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene?
The IUPAC name of 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene (CID 59573981) is 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene.
What is the SMILES notation for 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene?
The canonical SMILES for 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene is CC(C)c1cc(Oc2ccc(C(C)C)cc2Cl)cc(Oc2ccc(C(C)C)cc2Cl)c1.
What is the InChIKey of 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene?
The InChIKey is PQJGIXNEGGPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2O2/c1-16(2)19-7-9-26(24(28)13-19)30-22-11-21(18(5)6)12-23(15-22)31-27-10-8-20(17(3)4)14-25(27)29/h7-18H,1-6H3.
What are the key properties of 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene?
1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene has a molecular weight of 457.44 g/mol, XLogP of 9.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-4-propan-2-ylphenoxy)-5-propan-2-ylbenzene is sourced from PubChem (CID 59573981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).