[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate

C35H31NO9S2 — CID 140840778

About [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate

[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate (PubChem CID 140840778) has the molecular formula C35H31NO9S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate.

Molecular Properties

• Compound Name: [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate
• PubChem CID: 140840778
• Molecular Formula: C35H31NO9S2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.14
• IUPAC Name: [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate
• SMILES: [C-]#[N+]/C(C(=O)OCC)=C1/Sc2c(OC(=O)c3ccc(CCC)cc3)ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c2S1
• InChI: InChI=1S/C35H31NO9S2/c1-5-9-22-10-12-23(13-11-22)32(38)44-26-18-19-27(31-30(26)46-35(47-31)29(36-4)34(40)41-7-3)45-33(39)24-14-16-25(17-15-24)42-20-8-21-43-28(37)6-2/h6,10-19H,2,5,7-9,20-21H2,1,3H3/b35-29-
• InChIKey: PVFOAPOFZYOCEE-MJPNWULPSA-N
• XLogP: 7.42
• TPSA: 118.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate?

The IUPAC name of [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate (CID 140840778) is [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate.

What is the SMILES notation for [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate?

The canonical SMILES for [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate is [C-]#[N+]/C(C(=O)OCC)=C1/Sc2c(OC(=O)c3ccc(CCC)cc3)ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c2S1.

What is the InChIKey of [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate?

The InChIKey is PVFOAPOFZYOCEE-MJPNWULPSA-N. The full InChI is InChI=1S/C35H31NO9S2/c1-5-9-22-10-12-23(13-11-22)32(38)44-26-18-19-27(31-30(26)46-35(47-31)29(36-4)34(40)41-7-3)45-33(39)24-14-16-25(17-15-24)42-20-8-21-43-28(37)6-2/h6,10-19H,2,5,7-9,20-21H2,1,3H3/b35-29-.

What are the key properties of [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate?

[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate has a molecular weight of 673.77 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate is sourced from PubChem (CID 140840778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).