methyl 3-acetyl-4-phenylmethoxybenzoate

C17H16O4 — CID 22101033

IUPACmethyl 3-acetyl-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(C(C)=O)c1
InChIInChI=1S/C17H16O4/c1-12(18)15-10-14(17(19)20-2)8-9-16(15)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyNMUICRCYABIKOH-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-acetyl-4-phenylmethoxybenzoate

methyl 3-acetyl-4-phenylmethoxybenzoate (PubChem CID 22101033) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-acetyl-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyl-4-phenylmethoxybenzoate
PubChem CID22101033
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-acetyl-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(C(C)=O)c1
InChIInChI=1S/C17H16O4/c1-12(18)15-10-14(17(19)20-2)8-9-16(15)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyNMUICRCYABIKOH-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-4-phenylmethoxybenzoate?
The IUPAC name of methyl 3-acetyl-4-phenylmethoxybenzoate (CID 22101033) is methyl 3-acetyl-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-acetyl-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-acetyl-4-phenylmethoxybenzoate is COC(=O)c1ccc(OCc2ccccc2)c(C(C)=O)c1.
What is the InChIKey of methyl 3-acetyl-4-phenylmethoxybenzoate?
The InChIKey is NMUICRCYABIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12(18)15-10-14(17(19)20-2)8-9-16(15)21-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-acetyl-4-phenylmethoxybenzoate?
methyl 3-acetyl-4-phenylmethoxybenzoate has a molecular weight of 284.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-4-phenylmethoxybenzoate is sourced from PubChem (CID 22101033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).