ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate

C32H35ClO2 — CID 142890256

IUPACethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
SMILESCC.CCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2C)c1.CCc1ccccc1
InChIInChI=1S/C22H19ClO2.C8H10.C2H6/c1-3-25-22(24)17-8-6-7-16(13-17)19-9-4-5-10-20(19)21-14-18(23)12-11-15(21)2;1-2-8-6-4-3-5-7-8;1-2/h4-14H,3H2,1-2H3;3-7H,2H2,1H3;1-2H3
InChIKeyJPGRHAZRFQWZCZ-UHFFFAOYSA-N
MW487.08 g/mol
LogP9.43
Rot. Bonds5

About ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate

ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate (PubChem CID 142890256) has the molecular formula C32H35ClO2 and a molecular weight of 487.08 g/mol. Its IUPAC name is ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate.

Molecular Properties

Compound Nameethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
PubChem CID142890256
Molecular FormulaC32H35ClO2
Molecular Weight487.08 g/mol
Exact Mass486.23
IUPAC Nameethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
SMILESCC.CCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2C)c1.CCc1ccccc1
InChIInChI=1S/C22H19ClO2.C8H10.C2H6/c1-3-25-22(24)17-8-6-7-16(13-17)19-9-4-5-10-20(19)21-14-18(23)12-11-15(21)2;1-2-8-6-4-3-5-7-8;1-2/h4-14H,3H2,1-2H3;3-7H,2H2,1H3;1-2H3
InChIKeyJPGRHAZRFQWZCZ-UHFFFAOYSA-N
XLogP9.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(2-methylphenyl)benzoate
CID 161279352
ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
CID 58730984
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)benzoate
CID 59654994
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-[2-(5-fluoro-2-methoxyphenyl)phenyl]benzoate;3-[2-(5-fluoro-2-hydroxyphenyl)phenyl]benzoic acid
CID 158371188
ethyl 3-[2-amino-3-(methylamino)phenyl]benzoate
CID 68550873
sodium 3-[2-(5-chloro-2-phenylmethoxyphenyl)-6-methylphenyl]benzoate
CID 23677039
ethyl 3-benzyl-4-methylbenzoate
CID 86240773

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate?
The IUPAC name of ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate (CID 142890256) is ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate.
What is the SMILES notation for ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate?
The canonical SMILES for ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate is CC.CCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2C)c1.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate?
The InChIKey is JPGRHAZRFQWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO2.C8H10.C2H6/c1-3-25-22(24)17-8-6-7-16(13-17)19-9-4-5-10-20(19)21-14-18(23)12-11-15(21)2;1-2-8-6-4-3-5-7-8;1-2/h4-14H,3H2,1-2H3;3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate?
ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate has a molecular weight of 487.08 g/mol, XLogP of 9.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate is sourced from PubChem (CID 142890256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).