ethyl 2-[dichloro(phenyl)methyl]benzoate

C16H14Cl2O2 — CID 154120216

IUPACethyl 2-[dichloro(phenyl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H14Cl2O2/c1-2-20-15(19)13-10-6-7-11-14(13)16(17,18)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyDFQMBIPVRBZYCN-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.54
Rot. Bonds4

About ethyl 2-[dichloro(phenyl)methyl]benzoate

ethyl 2-[dichloro(phenyl)methyl]benzoate (PubChem CID 154120216) has the molecular formula C16H14Cl2O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is ethyl 2-[dichloro(phenyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[dichloro(phenyl)methyl]benzoate
PubChem CID154120216
Molecular FormulaC16H14Cl2O2
Molecular Weight309.19 g/mol
Exact Mass308.04
IUPAC Nameethyl 2-[dichloro(phenyl)methyl]benzoate
SMILESCCOC(=O)c1ccccc1C(Cl)(Cl)c1ccccc1
InChIInChI=1S/C16H14Cl2O2/c1-2-20-15(19)13-10-6-7-11-14(13)16(17,18)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyDFQMBIPVRBZYCN-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[dichloro(phenyl)methyl]benzoate?
The IUPAC name of ethyl 2-[dichloro(phenyl)methyl]benzoate (CID 154120216) is ethyl 2-[dichloro(phenyl)methyl]benzoate.
What is the SMILES notation for ethyl 2-[dichloro(phenyl)methyl]benzoate?
The canonical SMILES for ethyl 2-[dichloro(phenyl)methyl]benzoate is CCOC(=O)c1ccccc1C(Cl)(Cl)c1ccccc1.
What is the InChIKey of ethyl 2-[dichloro(phenyl)methyl]benzoate?
The InChIKey is DFQMBIPVRBZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2/c1-2-20-15(19)13-10-6-7-11-14(13)16(17,18)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-[dichloro(phenyl)methyl]benzoate?
ethyl 2-[dichloro(phenyl)methyl]benzoate has a molecular weight of 309.19 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[dichloro(phenyl)methyl]benzoate is sourced from PubChem (CID 154120216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).