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

C20H21Cl3O3 — CID 146520530

IUPACethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C20H21Cl3O3/c1-4-25-19(24)13-5-7-14(8-6-13)20(2,3)15-11-16(22)18(17(23)12-15)26-10-9-21/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyZWSKQJVAACRHKP-UHFFFAOYSA-N
MW415.74 g/mol
LogP6.11
Rot. Bonds7

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

ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate (PubChem CID 146520530) has the molecular formula C20H21Cl3O3 and a molecular weight of 415.74 g/mol. Its IUPAC name is ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
PubChem CID146520530
Molecular FormulaC20H21Cl3O3
Molecular Weight415.74 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1
InChIInChI=1S/C20H21Cl3O3/c1-4-25-19(24)13-5-7-14(8-6-13)20(2,3)15-11-16(22)18(17(23)12-15)26-10-9-21/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyZWSKQJVAACRHKP-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.74
LogP ≤ 56.11
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

methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146484396
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
CID 146520539
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
methyl 4-[4-[2-(4-butoxy-3-chloro-5-methylphenyl)propan-2-yl]phenoxy]-4,4-difluoro-3,3-dihydroxy-2-methoxybutanoate
CID 155154752
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine
CID 170379967
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156764727
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
N-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
CID 156545203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The IUPAC name of ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate (CID 146520530) is ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate is CCOC(=O)c1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
The InChIKey is ZWSKQJVAACRHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3O3/c1-4-25-19(24)13-5-7-14(8-6-13)20(2,3)15-11-16(22)18(17(23)12-15)26-10-9-21/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate?
ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate has a molecular weight of 415.74 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate is sourced from PubChem (CID 146520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).