[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate

C24H19NO4 — CID 1194995

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C24H19NO4/c1-16-5-4-6-18(15-16)24(28)29-19-11-9-17(10-12-19)13-14-25-22(26)20-7-2-3-8-21(20)23(25)27/h2-12,15H,13-14H2,1H3
InChIKeyPERSKBDFUUQMNY-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.05
Rot. Bonds5

About [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate (PubChem CID 1194995) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
PubChem CID1194995
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C24H19NO4/c1-16-5-4-6-18(15-16)24(28)29-19-11-9-17(10-12-19)13-14-25-22(26)20-7-2-3-8-21(20)23(25)27/h2-12,15H,13-14H2,1H3
InChIKeyPERSKBDFUUQMNY-UHFFFAOYSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.05
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-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 56945268
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127
[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
CID 169386055
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2240303

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate (CID 1194995) is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate?
The InChIKey is PERSKBDFUUQMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-16-5-4-6-18(15-16)24(28)29-19-11-9-17(10-12-19)13-14-25-22(26)20-7-2-3-8-21(20)23(25)27/h2-12,15H,13-14H2,1H3.
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate?
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate has a molecular weight of 385.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 1194995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).