carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C39H47ClN4O9 — CID 176542675

About carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 176542675) has the molecular formula C39H47ClN4O9 and a molecular weight of 751.28 g/mol. Its IUPAC name is carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 176542675
• Molecular Formula: C39H47ClN4O9
• Molecular Weight: 751.28 g/mol
• Exact Mass: 750.30
• IUPAC Name: carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)Cc1ccccc1NC(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O
• InChI: InChI=1S/C38H47ClN4O7.CO2/c1-36(2,3)23-26-12-10-11-13-30(26)41-31(44)21-17-24-16-20-28(22-29(24)39)48-32(45)25-14-18-27(19-15-25)40-33(42-34(46)49-37(4,5)6)43-35(47)50-38(7,8)9;2-1-3/h10-16,18-20,22H,17,21,23H2,1-9H3,(H,41,44)(H2,40,42,43,46,47)
• InChIKey: UDOLXWFNWYSCEH-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 178.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.28
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 176542675) is carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)Cc1ccccc1NC(=O)CCc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)cc1Cl.O=C=O.

What is the InChIKey of carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is UDOLXWFNWYSCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O7.CO2/c1-36(2,3)23-26-12-10-11-13-30(26)41-31(44)21-17-24-16-20-28(22-29(24)39)48-32(45)25-14-18-27(19-15-25)40-33(42-34(46)49-37(4,5)6)43-35(47)50-38(7,8)9;2-1-3/h10-16,18-20,22H,17,21,23H2,1-9H3,(H,41,44)(H2,40,42,43,46,47);.

What are the key properties of carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 751.28 g/mol, XLogP of 8.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[3-chloro-4-[3-[2-(2,2-dimethylpropyl)anilino]-3-oxopropyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 176542675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).