N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide

C43H42ClN3O7S — CID 153351834

About N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide

N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide (PubChem CID 153351834) has the molecular formula C43H42ClN3O7S and a molecular weight of 780.34 g/mol. Its IUPAC name is N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide
• PubChem CID: 153351834
• Molecular Formula: C43H42ClN3O7S
• Molecular Weight: 780.34 g/mol
• Exact Mass: 779.24
• IUPAC Name: N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide
• SMILES: CN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCOCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C43H42ClN3O7S/c1-46(24-26-54-32-17-15-31(16-18-32)39(30-11-6-3-7-12-30)33(21-23-44)29-9-4-2-5-10-29)38(49)22-25-53-27-28-55-36-14-8-13-34-40(36)43(52)47(42(34)51)35-19-20-37(48)45-41(35)50/h2-18,35H,19-28H2,1H3,(H,45,48,50)/b39-33-
• InChIKey: ONXIOKXYNQETFS-SCURRHDHSA-N
• XLogP: 6.71
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.34
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide?

The IUPAC name of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide (CID 153351834) is N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide.

What is the SMILES notation for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide?

The canonical SMILES for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide is CN(CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1)C(=O)CCOCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide?

The InChIKey is ONXIOKXYNQETFS-SCURRHDHSA-N. The full InChI is InChI=1S/C43H42ClN3O7S/c1-46(24-26-54-32-17-15-31(16-18-32)39(30-11-6-3-7-12-30)33(21-23-44)29-9-4-2-5-10-29)38(49)22-25-53-27-28-55-36-14-8-13-34-40(36)43(52)47(42(34)51)35-19-20-37(48)45-41(35)50/h2-18,35H,19-28H2,1H3,(H,45,48,50)/b39-33-.

What are the key properties of N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide?

N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide has a molecular weight of 780.34 g/mol, XLogP of 6.71, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]-N-methylpropanamide is sourced from PubChem (CID 153351834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).