2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene

C31H30Cl4O5 — CID 160882184

IUPAC2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene
SMILESCC(C)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.Cc1ccc(Oc2ccc(OC(C)C)cc2O)c(Cl)c1
InChIInChI=1S/C16H17ClO3.C15H13Cl3O2/c1-10(2)19-12-5-7-16(14(18)9-12)20-15-6-4-11(3)8-13(15)17;1-9(2)19-15-8-11(17)4-6-14(15)20-13-5-3-10(16)7-12(13)18/h4-10,18H,1-3H3;3-9H,1-2H3
InChIKeySNEHAARZSHYMPE-UHFFFAOYSA-N
MW624.39 g/mol
LogP11.16
Rot. Bonds8

About 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene

2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene (PubChem CID 160882184) has the molecular formula C31H30Cl4O5 and a molecular weight of 624.39 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene
PubChem CID160882184
Molecular FormulaC31H30Cl4O5
Molecular Weight624.39 g/mol
Exact Mass622.08
IUPAC Name2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene
SMILESCC(C)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.Cc1ccc(Oc2ccc(OC(C)C)cc2O)c(Cl)c1
InChIInChI=1S/C16H17ClO3.C15H13Cl3O2/c1-10(2)19-12-5-7-16(14(18)9-12)20-15-6-4-11(3)8-13(15)17;1-9(2)19-15-8-11(17)4-6-14(15)20-13-5-3-10(16)7-12(13)18/h4-10,18H,1-3H3;3-9H,1-2H3
InChIKeySNEHAARZSHYMPE-UHFFFAOYSA-N
XLogP11.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.39
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-di(propan-2-yloxy)phenol
CID 57426094
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
4-(2-chloro-4-methylphenoxy)-2-propan-2-yloxyaniline
CID 83002698
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
1-[4-(2,4-dichlorophenoxy)-3-hydroxyphenyl]propan-1-one
CID 71733548
2,5-dichloro-4-(4-propan-2-yloxyphenoxy)phenol
CID 21466158
5-chloro-2-(2,4-dichlorophenoxy)phenol;2-methylprop-2-enoic acid
CID 67533473
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 87201530
5-chloro-2-(2,4-dichlorophenoxy)phenol;phosphoric acid
CID 66601504
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
(1R)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanol
CID 63374748

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene?
The IUPAC name of 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene (CID 160882184) is 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene.
What is the SMILES notation for 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene?
The canonical SMILES for 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene is CC(C)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.Cc1ccc(Oc2ccc(OC(C)C)cc2O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene?
The InChIKey is SNEHAARZSHYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3.C15H13Cl3O2/c1-10(2)19-12-5-7-16(14(18)9-12)20-15-6-4-11(3)8-13(15)17;1-9(2)19-15-8-11(17)4-6-14(15)20-13-5-3-10(16)7-12(13)18/h4-10,18H,1-3H3;3-9H,1-2H3.
What are the key properties of 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene?
2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene has a molecular weight of 624.39 g/mol, XLogP of 11.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenoxy)-5-propan-2-yloxyphenol;2,4-dichloro-1-(4-chloro-2-propan-2-yloxyphenoxy)benzene is sourced from PubChem (CID 160882184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).