tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C30H39Cl2NO6 — CID 10603321

About tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10603321) has the molecular formula C30H39Cl2NO6 and a molecular weight of 580.55 g/mol. Its IUPAC name is tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 10603321
• Molecular Formula: C30H39Cl2NO6
• Molecular Weight: 580.55 g/mol
• Exact Mass: 579.22
• IUPAC Name: tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: CCCC/C(=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1
• InChI: InChI=1S/C30H39Cl2NO6/c1-8-9-11-22(14-15-33(27(34)37-29(2,3)4)39-28(35)38-30(5,6)7)23-12-10-13-26(18-23)36-20-21-16-24(31)19-25(32)17-21/h10,12-14,16-19H,8-9,11,15,20H2,1-7H3/b22-14-
• InChIKey: BRZYCCPNBXWGGF-HMAPJEAMSA-N
• XLogP: 9.25
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10603321) is tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CCCC/C(=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1.

What is the InChIKey of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is BRZYCCPNBXWGGF-HMAPJEAMSA-N. The full InChI is InChI=1S/C30H39Cl2NO6/c1-8-9-11-22(14-15-33(27(34)37-29(2,3)4)39-28(35)38-30(5,6)7)23-12-10-13-26(18-23)36-20-21-16-24(31)19-25(32)17-21/h10,12-14,16-19H,8-9,11,15,20H2,1-7H3/b22-14-.

What are the key properties of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 580.55 g/mol, XLogP of 9.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10603321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).