methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate

C19H19Cl3O3 — CID 146484396

IUPACmethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl3O3/c1-19(2,13-6-4-12(5-7-13)18(23)24-3)14-10-15(21)17(16(22)11-14)25-9-8-20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFZWSMMRBJJEBOD-UHFFFAOYSA-N
MW401.72 g/mol
LogP5.72
Rot. Bonds6

About methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate

methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate (PubChem CID 146484396) has the molecular formula C19H19Cl3O3 and a molecular weight of 401.72 g/mol. Its IUPAC name is methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
PubChem CID146484396
Molecular FormulaC19H19Cl3O3
Molecular Weight401.72 g/mol
Exact Mass400.04
IUPAC Namemethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl3O3/c1-19(2,13-6-4-12(5-7-13)18(23)24-3)14-10-15(21)17(16(22)11-14)25-9-8-20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFZWSMMRBJJEBOD-UHFFFAOYSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146520530
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
CID 146536002
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-N-methyl-1,2-oxazol-5-amine;hydrochloride
CID 175148168
N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
CID 156545203
N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide
CID 151034328
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
CID 146520539
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid
CID 66841765
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The IUPAC name of methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate (CID 146484396) is methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The canonical SMILES for methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate is COC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The InChIKey is FZWSMMRBJJEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3O3/c1-19(2,13-6-4-12(5-7-13)18(23)24-3)14-10-15(21)17(16(22)11-14)25-9-8-20/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate has a molecular weight of 401.72 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate is sourced from PubChem (CID 146484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).