pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

C21H23ClO4 — CID 18515021

IUPACpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCCCCCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C21H23ClO4/c1-3-4-8-14-26-21(24)18(15-10-6-5-7-11-15)20(23)19-16(22)12-9-13-17(19)25-2/h5-7,9-13,18H,3-4,8,14H2,1-2H3
InChIKeyCGSFCJMMVNERDQ-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.05
Rot. Bonds9

About pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 18515021) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namepentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
PubChem CID18515021
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Namepentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCCCCCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1
InChIInChI=1S/C21H23ClO4/c1-3-4-8-14-26-21(24)18(15-10-6-5-7-11-15)20(23)19-16(22)12-9-13-17(19)25-2/h5-7,9-13,18H,3-4,8,14H2,1-2H3
InChIKeyCGSFCJMMVNERDQ-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
CID 172720574

Frequently Asked Questions

What is the IUPAC name of pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (CID 18515021) is pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is CCCCCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1.
What is the InChIKey of pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is CGSFCJMMVNERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-3-4-8-14-26-21(24)18(15-10-6-5-7-11-15)20(23)19-16(22)12-9-13-17(19)25-2/h5-7,9-13,18H,3-4,8,14H2,1-2H3.
What are the key properties of pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 374.86 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 18515021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).