ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate

C19H20O4 — CID 91864126

IUPACethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1C
InChIInChI=1S/C19H20O4/c1-4-22-19(21)18-13(2)17(11-10-16(18)14(3)20)23-12-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyDZSUBYNCNFYPJL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.95
Rot. Bonds6

About ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate

ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate (PubChem CID 91864126) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
PubChem CID91864126
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1C
InChIInChI=1S/C19H20O4/c1-4-22-19(21)18-13(2)17(11-10-16(18)14(3)20)23-12-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3
InChIKeyDZSUBYNCNFYPJL-UHFFFAOYSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate?
The IUPAC name of ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate (CID 91864126) is ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate?
The canonical SMILES for ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate is CCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1C.
What is the InChIKey of ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate?
The InChIKey is DZSUBYNCNFYPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-4-22-19(21)18-13(2)17(11-10-16(18)14(3)20)23-12-15-8-6-5-7-9-15/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate?
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate is sourced from PubChem (CID 91864126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).