(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane

C39H60NO4PS — CID 144735116

About (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane

(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane (PubChem CID 144735116) has the molecular formula C39H60NO4PS and a molecular weight of 669.95 g/mol. Its IUPAC name is (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane.

Molecular Properties

• Compound Name: (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane
• PubChem CID: 144735116
• Molecular Formula: C39H60NO4PS
• Molecular Weight: 669.95 g/mol
• Exact Mass: 669.40
• IUPAC Name: (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane
• SMILES: C/C=C\C.CC.CCOP(OCC)OCc1ccc(NC(=O)c2ccccc2SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1
• InChI: InChI=1S/C33H46NO4PS.C4H8.C2H6/c1-7-36-39(37-8-2)38-25-29-19-21-30(22-20-29)34-33(35)31-17-9-10-18-32(31)40-24-23-28(6)16-12-15-27(5)14-11-13-26(3)4;1-3-4-2;1-2/h9-10,13,15,17-23H,7-8,11-12,14,16,24-25H2,1-6H3,(H,34,35);3-4H,1-2H3;1-2H3/b27-15+,28-23+;4-3-
• InChIKey: SONNBQIGJYLIQU-HFOBIGFDSA-N
• XLogP: 12.88
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.95
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane?

The IUPAC name of (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane (CID 144735116) is (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane.

What is the SMILES notation for (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane?

The canonical SMILES for (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane is C/C=C\C.CC.CCOP(OCC)OCc1ccc(NC(=O)c2ccccc2SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1.

What is the InChIKey of (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane?

The InChIKey is SONNBQIGJYLIQU-HFOBIGFDSA-N. The full InChI is InChI=1S/C33H46NO4PS.C4H8.C2H6/c1-7-36-39(37-8-2)38-25-29-19-21-30(22-20-29)34-33(35)31-17-9-10-18-32(31)40-24-23-28(6)16-12-15-27(5)14-11-13-26(3)4;1-3-4-2;1-2/h9-10,13,15,17-23H,7-8,11-12,14,16,24-25H2,1-6H3,(H,34,35);3-4H,1-2H3;1-2H3/b27-15+,28-23+;4-3-;.

What are the key properties of (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane?

(Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane has a molecular weight of 669.95 g/mol, XLogP of 12.88, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;diethyl [4-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]phenyl]methyl phosphite;ethane is sourced from PubChem (CID 144735116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).