4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide

C24H23ClN2O5 — CID 2966441

IUPAC4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H23ClN2O5/c1-32-18-12-8-15(9-13-18)21(28)14-26(22(29)16-6-10-17(25)11-7-16)27-23(30)19-4-2-3-5-20(19)24(27)31/h6-13,19-20H,2-5,14H2,1H3
InChIKeySMEWVVFDGMACTD-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.76
Rot. Bonds6

About 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide

4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide (PubChem CID 2966441) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
PubChem CID2966441
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Name4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C24H23ClN2O5/c1-32-18-12-8-15(9-13-18)21(28)14-26(22(29)16-6-10-17(25)11-7-16)27-23(30)19-4-2-3-5-20(19)24(27)31/h6-13,19-20H,2-5,14H2,1H3
InChIKeySMEWVVFDGMACTD-UHFFFAOYSA-N
XLogP3.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide (CID 2966441) is 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide is COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide?
The InChIKey is SMEWVVFDGMACTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-32-18-12-8-15(9-13-18)21(28)14-26(22(29)16-6-10-17(25)11-7-16)27-23(30)19-4-2-3-5-20(19)24(27)31/h6-13,19-20H,2-5,14H2,1H3.
What are the key properties of 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide?
4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide has a molecular weight of 454.91 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 2966441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).