methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate

C16H13ClO4 — CID 166949308

IUPACmethyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyLNWWIMSYFBGNCY-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate

methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate (PubChem CID 166949308) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
PubChem CID166949308
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Namemethyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyLNWWIMSYFBGNCY-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210
CID 59759171
CID 59759171
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
benzene-1,4-diol;bis(4-chlorophenyl)methanone;[4-[4-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 159184900
[2-(4-chlorophenyl)-2-oxoethyl] 4-(4-methoxyphenyl)-4-oxobutanoate
CID 2287702
dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
CID 101192574

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate (CID 166949308) is methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate?
The InChIKey is LNWWIMSYFBGNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate?
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate has a molecular weight of 304.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 166949308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).