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

C24H19NO5 — CID 7212632

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H19NO5/c1-29-18-12-8-17(9-13-18)24(28)30-19-10-6-16(7-11-19)14-15-25-22(26)20-4-2-3-5-21(20)23(25)27/h2-13H,14-15H2,1H3
InChIKeyFUPXMCKSAKQERB-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.75
Rot. Bonds6

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

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate (PubChem CID 7212632) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
PubChem CID7212632
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H19NO5/c1-29-18-12-8-17(9-13-18)24(28)30-19-10-6-16(7-11-19)14-15-25-22(26)20-4-2-3-5-21(20)23(25)27/h2-13H,14-15H2,1H3
InChIKeyFUPXMCKSAKQERB-UHFFFAOYSA-N
XLogP3.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 3-methylbenzoate
CID 1194995
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(4-acetylphenyl) 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 31701127
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
methyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]-2-methylpropanoate
CID 56945268
[4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate
CID 149213964
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155126
N-[(4-carbamoylphenyl)methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766212

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate (CID 7212632) is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate?
The InChIKey is FUPXMCKSAKQERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-29-18-12-8-17(9-13-18)24(28)30-19-10-6-16(7-11-19)14-15-25-22(26)20-4-2-3-5-21(20)23(25)27/h2-13H,14-15H2,1H3.
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate?
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 7212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).