ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate

C18H21ClO2 — CID 143972666

IUPACethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
SMILESCC.CCOC(=O)c1ccccc1-c1ccc(C)cc1Cl
InChIInChI=1S/C16H15ClO2.C2H6/c1-3-19-16(18)14-7-5-4-6-12(14)13-9-8-11(2)10-15(13)17;1-2/h4-10H,3H2,1-2H3;1-2H3
InChIKeyIGQPPDNLVHXFRF-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.52
Rot. Bonds3

About ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate

ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate (PubChem CID 143972666) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate.

Molecular Properties

Compound Nameethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
PubChem CID143972666
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Nameethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
SMILESCC.CCOC(=O)c1ccccc1-c1ccc(C)cc1Cl
InChIInChI=1S/C16H15ClO2.C2H6/c1-3-19-16(18)14-7-5-4-6-12(14)13-9-8-11(2)10-15(13)17;1-2/h4-10H,3H2,1-2H3;1-2H3
InChIKeyIGQPPDNLVHXFRF-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 2-[[2-(2-chloro-4-methylanilino)acetyl]amino]benzoate
CID 9099399
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
2-(2-chloro-4-ethoxyphenyl)benzoic acid
CID 53218434
ethyl 2-(2,3-dichlorophenyl)-5-fluorobenzoate
CID 118809533
ethyl 2-[2-chloro-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]phenyl]benzoate
CID 166464263
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate?
The IUPAC name of ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate (CID 143972666) is ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate.
What is the SMILES notation for ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate?
The canonical SMILES for ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate is CC.CCOC(=O)c1ccccc1-c1ccc(C)cc1Cl.
What is the InChIKey of ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate?
The InChIKey is IGQPPDNLVHXFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2.C2H6/c1-3-19-16(18)14-7-5-4-6-12(14)13-9-8-11(2)10-15(13)17;1-2/h4-10H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate?
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate has a molecular weight of 304.82 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate is sourced from PubChem (CID 143972666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).