ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate

C17H17ClO3 — CID 101384022

IUPACethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
SMILESCCOC(=O)c1c(C)c(Cl)c(-c2ccccc2)c(C)c1O
InChIInChI=1S/C17H17ClO3/c1-4-21-17(20)14-10(2)15(18)13(11(3)16(14)19)12-8-6-5-7-9-12/h5-9,19H,4H2,1-3H3
InChIKeyZMLMFPWLRPUWOX-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.51
Rot. Bonds3

About ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate

ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate (PubChem CID 101384022) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
PubChem CID101384022
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Nameethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
SMILESCCOC(=O)c1c(C)c(Cl)c(-c2ccccc2)c(C)c1O
InChIInChI=1S/C17H17ClO3/c1-4-21-17(20)14-10(2)15(18)13(11(3)16(14)19)12-8-6-5-7-9-12/h5-9,19H,4H2,1-3H3
InChIKeyZMLMFPWLRPUWOX-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate?
The IUPAC name of ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate (CID 101384022) is ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate is CCOC(=O)c1c(C)c(Cl)c(-c2ccccc2)c(C)c1O.
What is the InChIKey of ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate?
The InChIKey is ZMLMFPWLRPUWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-4-21-17(20)14-10(2)15(18)13(11(3)16(14)19)12-8-6-5-7-9-12/h5-9,19H,4H2,1-3H3.
What are the key properties of ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate?
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate has a molecular weight of 304.77 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate is sourced from PubChem (CID 101384022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).