methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate

C20H18ClNO5 — CID 167507097

IUPACmethyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
SMILESCOC(=O)C1(CC=O)c2cccc(Cl)c2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H18ClNO5/c1-26-14-8-6-13(7-9-14)12-22-18(24)17-15(4-3-5-16(17)21)20(22,10-11-23)19(25)27-2/h3-9,11H,10,12H2,1-2H3
InChIKeyLHSKCQJNRFQTLG-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.96
Rot. Bonds6

About methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate

methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate (PubChem CID 167507097) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
PubChem CID167507097
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Namemethyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
SMILESCOC(=O)C1(CC=O)c2cccc(Cl)c2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H18ClNO5/c1-26-14-8-6-13(7-9-14)12-22-18(24)17-15(4-3-5-16(17)21)20(22,10-11-23)19(25)27-2/h3-9,11H,10,12H2,1-2H3
InChIKeyLHSKCQJNRFQTLG-UHFFFAOYSA-N
XLogP2.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
CID 166822249
dimethyl (3E)-3-ethylidene-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2,2-dicarboxylate
CID 102473907
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 3407219
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
methyl (2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 135011562
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
methyl 3-chloro-2-[(4-methoxyphenyl)methyl]benzoate
CID 134964677

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate (CID 167507097) is methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate is COC(=O)C1(CC=O)c2cccc(Cl)c2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
The InChIKey is LHSKCQJNRFQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5/c1-26-14-8-6-13(7-9-14)12-22-18(24)17-15(4-3-5-16(17)21)20(22,10-11-23)19(25)27-2/h3-9,11H,10,12H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate?
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate is sourced from PubChem (CID 167507097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).