methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate

C18H14ClNO4 — CID 57029370

IUPACmethyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-10(18(23)24-2)11-7-8-15(14(19)9-11)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeyOZUSBEVGLRXAHQ-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate

methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate (PubChem CID 57029370) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
PubChem CID57029370
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Namemethyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-10(18(23)24-2)11-7-8-15(14(19)9-11)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3
InChIKeyOZUSBEVGLRXAHQ-UHFFFAOYSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate (CID 57029370) is methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The InChIKey is OZUSBEVGLRXAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10(18(23)24-2)11-7-8-15(14(19)9-11)20-16(21)12-5-3-4-6-13(12)17(20)22/h3-10H,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate?
methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate has a molecular weight of 343.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 57029370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).