[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate

C18H14ClNO4 — CID 972551

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2Cl)ccc1N1C(=O)CCC1=O
InChIInChI=1S/C18H14ClNO4/c1-11-10-12(24-18(23)13-4-2-3-5-14(13)19)6-7-15(11)20-16(21)8-9-17(20)22/h2-7,10H,8-9H2,1H3
InChIKeyRKVRTINTPCSIAM-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.52
Rot. Bonds3

About [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate

[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate (PubChem CID 972551) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate
PubChem CID972551
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate
SMILESCc1cc(OC(=O)c2ccccc2Cl)ccc1N1C(=O)CCC1=O
InChIInChI=1S/C18H14ClNO4/c1-11-10-12(24-18(23)13-4-2-3-5-14(13)19)6-7-15(11)20-16(21)8-9-17(20)22/h2-7,10H,8-9H2,1H3
InChIKeyRKVRTINTPCSIAM-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate (CID 972551) is [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate is Cc1cc(OC(=O)c2ccccc2Cl)ccc1N1C(=O)CCC1=O.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate?
The InChIKey is RKVRTINTPCSIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-11-10-12(24-18(23)13-4-2-3-5-14(13)19)6-7-15(11)20-16(21)8-9-17(20)22/h2-7,10H,8-9H2,1H3.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate?
[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate has a molecular weight of 343.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] 2-chlorobenzoate is sourced from PubChem (CID 972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).