ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate

C24H22Cl2O3 — CID 25256946

IUPACethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
SMILESCCOC(=O)c1c(O)cc(C)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H22Cl2O3/c1-4-29-24(28)22-15(3)21(14(2)13-20(22)27)23(16-5-9-18(25)10-6-16)17-7-11-19(26)12-8-17/h5-13,23,27H,4H2,1-3H3
InChIKeyLDBRDLNJJNFZDZ-UHFFFAOYSA-N
MW429.34 g/mol
LogP6.67
Rot. Bonds5

About ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate

ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate (PubChem CID 25256946) has the molecular formula C24H22Cl2O3 and a molecular weight of 429.34 g/mol. Its IUPAC name is ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
PubChem CID25256946
Molecular FormulaC24H22Cl2O3
Molecular Weight429.34 g/mol
Exact Mass428.09
IUPAC Nameethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
SMILESCCOC(=O)c1c(O)cc(C)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H22Cl2O3/c1-4-29-24(28)22-15(3)21(14(2)13-20(22)27)23(16-5-9-18(25)10-6-16)17-7-11-19(26)12-8-17/h5-13,23,27H,4H2,1-3H3
InChIKeyLDBRDLNJJNFZDZ-UHFFFAOYSA-N
XLogP6.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
CID 102283436
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
CID 134333241
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate?
The IUPAC name of ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate (CID 25256946) is ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate.
What is the SMILES notation for ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate?
The canonical SMILES for ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate is CCOC(=O)c1c(O)cc(C)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate?
The InChIKey is LDBRDLNJJNFZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O3/c1-4-29-24(28)22-15(3)21(14(2)13-20(22)27)23(16-5-9-18(25)10-6-16)17-7-11-19(26)12-8-17/h5-13,23,27H,4H2,1-3H3.
What are the key properties of ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate?
ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate has a molecular weight of 429.34 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate is sourced from PubChem (CID 25256946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).