(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C20H18ClNO4 — CID 46816411

IUPAC(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H18ClNO4/c1-13-4-9-16-17(11-13)20(25)22(19(16)24)10-2-3-18(23)26-12-14-5-7-15(21)8-6-14/h4-9,11H,2-3,10,12H2,1H3
InChIKeyKIHKGIKFXWYFRT-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.77
Rot. Bonds6

About (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 46816411) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID46816411
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C20H18ClNO4/c1-13-4-9-16-17(11-13)20(25)22(19(16)24)10-2-3-18(23)26-12-14-5-7-15(21)8-6-14/h4-9,11H,2-3,10,12H2,1H3
InChIKeyKIHKGIKFXWYFRT-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35601337
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 27549295
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 46816411) is (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1ccc(Cl)cc1)C2=O.
What is the InChIKey of (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is KIHKGIKFXWYFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-13-4-9-16-17(11-13)20(25)22(19(16)24)10-2-3-18(23)26-12-14-5-7-15(21)8-6-14/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 371.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 46816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).