methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate

C17H15ClO4 — CID 91864100

IUPACmethyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(Cl)cc2)ccc1C(C)=O
InChIInChI=1S/C17H15ClO4/c1-11(19)15-8-7-14(9-16(15)17(20)21-2)22-10-12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3
InChIKeyNVGJBMMSJLQRSA-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate

methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 91864100) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
PubChem CID91864100
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namemethyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(Cl)cc2)ccc1C(C)=O
InChIInChI=1S/C17H15ClO4/c1-11(19)15-8-7-14(9-16(15)17(20)21-2)22-10-12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3
InChIKeyNVGJBMMSJLQRSA-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
CID 142435991
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
methyl 2-amino-5-[(4-methoxyphenyl)methoxy]benzoate
CID 61305630
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
5-[(4-chlorophenyl)methoxy]-2-propan-2-yloxybenzoic acid
CID 141216465
2-acetyl-5-[(2-methoxycarbonylphenyl)methoxy]benzoic acid
CID 91863774
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
1-[2-amino-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863870

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate (CID 91864100) is methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate is COC(=O)c1cc(OCc2ccc(Cl)cc2)ccc1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is NVGJBMMSJLQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-11(19)15-8-7-14(9-16(15)17(20)21-2)22-10-12-3-5-13(18)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate?
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 318.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 91864100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).