ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate

C18H17ClO4 — CID 91863418

IUPACethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)cc(Cl)c1C(C)=O
InChIInChI=1S/C18H17ClO4/c1-3-22-18(21)15-9-14(10-16(19)17(15)12(2)20)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyFDOWVMGTODMLEC-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate

ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate (PubChem CID 91863418) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate
PubChem CID91863418
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Nameethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)cc(Cl)c1C(C)=O
InChIInChI=1S/C18H17ClO4/c1-3-22-18(21)15-9-14(10-16(19)17(15)12(2)20)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyFDOWVMGTODMLEC-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 6-acetyl-4-phenylmethoxypyridine-2-carboxylate
CID 90294474
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324
ethyl 6-amino-5-cyano-4-(2,6-dichloro-4-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392811
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
1-(2-hydroxy-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863188
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate?
The IUPAC name of ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate (CID 91863418) is ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate?
The canonical SMILES for ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate is CCOC(=O)c1cc(OCc2ccccc2)cc(Cl)c1C(C)=O.
What is the InChIKey of ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate?
The InChIKey is FDOWVMGTODMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-3-22-18(21)15-9-14(10-16(19)17(15)12(2)20)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate?
ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate has a molecular weight of 332.78 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate is sourced from PubChem (CID 91863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).