4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

C37H39NO8S — CID 123840228

About 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate

4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (PubChem CID 123840228) has the molecular formula C37H39NO8S and a molecular weight of 657.79 g/mol. Its IUPAC name is 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
• PubChem CID: 123840228
• Molecular Formula: C37H39NO8S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.24
• IUPAC Name: 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C=CC(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C37H39NO8S/c1-4-35(39)45-24-8-6-22-43-30-15-10-28(11-16-30)14-21-37(41)47-32-19-20-33(34(26-32)42-3)38-27-29-12-17-31(18-13-29)44-23-7-9-25-46-36(40)5-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3/b21-14?,38-27+
• InChIKey: SDGMSOGYTALMHJ-ZYXLEZIWSA-N
• XLogP: 7.55
• TPSA: 109.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The IUPAC name of 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate (CID 123840228) is 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate.

What is the SMILES notation for 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The canonical SMILES for 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C=CC(=O)Sc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(OC)c2)cc1.

What is the InChIKey of 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

The InChIKey is SDGMSOGYTALMHJ-ZYXLEZIWSA-N. The full InChI is InChI=1S/C37H39NO8S/c1-4-35(39)45-24-8-6-22-43-30-15-10-28(11-16-30)14-21-37(41)47-32-19-20-33(34(26-32)42-3)38-27-29-12-17-31(18-13-29)44-23-7-9-25-46-36(40)5-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3/b21-14?,38-27+.

What are the key properties of 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate?

4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate has a molecular weight of 657.79 g/mol, XLogP of 7.55, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 123840228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).