(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C20H18ClNO4 — CID 19172732

IUPAC(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1cc(Cl)ccc1OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-11(2)17(20(25)26-16-9-8-13(21)10-12(16)3)22-18(23)14-6-4-5-7-15(14)19(22)24/h4-11,17H,1-3H3
InChIKeyFAFAGMTZZXDXOX-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.87
Rot. Bonds4

About (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 19172732) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID19172732
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1cc(Cl)ccc1OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-11(2)17(20(25)26-16-9-8-13(21)10-12(16)3)22-18(23)14-6-4-5-7-15(14)19(22)24/h4-11,17H,1-3H3
InChIKeyFAFAGMTZZXDXOX-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7698673
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
(2S)-2-(4-chloro-2-methylphenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide
CID 981918
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748001
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 19172732) is (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is Cc1cc(Cl)ccc1OC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is FAFAGMTZZXDXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-11(2)17(20(25)26-16-9-8-13(21)10-12(16)3)22-18(23)14-6-4-5-7-15(14)19(22)24/h4-11,17H,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 371.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 19172732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).