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

C18H14ClNO4 — CID 12988819

IUPACmethyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-24-16(21)9-11-6-7-12(15(19)8-11)10-20-17(22)13-4-2-3-5-14(13)18(20)23/h2-8H,9-10H2,1H3
InChIKeyQHHISJKWUHIUIO-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.85
Rot. Bonds4

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

methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate (PubChem CID 12988819) 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)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
PubChem CID12988819
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Namemethyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-24-16(21)9-11-6-7-12(15(19)8-11)10-20-17(22)13-4-2-3-5-14(13)18(20)23/h2-8H,9-10H2,1H3
InChIKeyQHHISJKWUHIUIO-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.85
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

methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
2-[(2-chloro-4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773635
2-[[2-chloro-4-[2-oxo-2-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 12988612
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
1-[[3-chloro-4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 3745546
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 2-(3-chloro-4-isocyanophenyl)acetate
CID 59377384
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate (CID 12988819) is methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate is COC(=O)Cc1ccc(CN2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The InChIKey is QHHISJKWUHIUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-24-16(21)9-11-6-7-12(15(19)8-11)10-20-17(22)13-4-2-3-5-14(13)18(20)23/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate has a molecular weight of 343.77 g/mol, XLogP of 2.85, 4 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)methyl]phenyl]acetate is sourced from PubChem (CID 12988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).