ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate

C18H21ClO2 — CID 142860304

IUPACethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
SMILESCC.COC(=O)c1ccc(Cc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C16H15ClO2.C2H6/c1-11-3-8-15(17)10-14(11)9-12-4-6-13(7-5-12)16(18)19-2;1-2/h3-8,10H,9H2,1-2H3;1-2H3
InChIKeyLDYMTAQNTXMBKQ-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.05
Rot. Bonds3

About ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate

ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate (PubChem CID 142860304) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
PubChem CID142860304
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Nameethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
SMILESCC.COC(=O)c1ccc(Cc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C16H15ClO2.C2H6/c1-11-3-8-15(17)10-14(11)9-12-4-6-13(7-5-12)16(18)19-2;1-2/h3-8,10H,9H2,1-2H3;1-2H3
InChIKeyLDYMTAQNTXMBKQ-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]methyl]benzoate;hydrochloride
CID 159596067
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 4-[(5-amino-4-methylthiophen-2-yl)methyl]benzoate
CID 58930448
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate?
The IUPAC name of ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate (CID 142860304) is ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate?
The canonical SMILES for ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate is CC.COC(=O)c1ccc(Cc2cc(Cl)ccc2C)cc1.
What is the InChIKey of ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate?
The InChIKey is LDYMTAQNTXMBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2.C2H6/c1-11-3-8-15(17)10-14(11)9-12-4-6-13(7-5-12)16(18)19-2;1-2/h3-8,10H,9H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate?
ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate has a molecular weight of 304.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate is sourced from PubChem (CID 142860304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).