5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione

C47H58N2O8 — CID 68613551

About 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione

5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione (PubChem CID 68613551) has the molecular formula C47H58N2O8 and a molecular weight of 778.99 g/mol. Its IUPAC name is 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione.

Molecular Properties

• Compound Name: 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
• PubChem CID: 68613551
• Molecular Formula: C47H58N2O8
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.42
• IUPAC Name: 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
• SMILES: C=CCOC1CCC(COc2ccc(C=CC(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)C=Cc3ccc(OCC4CCC(OCC=C)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C47H58N2O8/c1-3-27-54-39-21-10-35(11-22-39)31-56-41-17-6-33(7-18-41)5-16-38(50)30-44(43-25-15-37(48)29-45(43)49)47(52,53)46(51)26-14-34-8-19-42(20-9-34)57-32-36-12-23-40(24-13-36)55-28-4-2/h3-9,14-20,25-26,29,35-36,39-40,44,52-53H,1-2,10-13,21-24,27-28,30-32,48-49H2
• InChIKey: KDEGWSUILYUGNX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 163.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The IUPAC name of 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione (CID 68613551) is 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione.

What is the SMILES notation for 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The canonical SMILES for 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione is C=CCOC1CCC(COc2ccc(C=CC(=O)CC(c3ccc(N)cc3N)C(O)(O)C(=O)C=Cc3ccc(OCC4CCC(OCC=C)CC4)cc3)cc2)CC1.

What is the InChIKey of 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

The InChIKey is KDEGWSUILYUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2O8/c1-3-27-54-39-21-10-35(11-22-39)31-56-41-17-6-33(7-18-41)5-16-38(50)30-44(43-25-15-37(48)29-45(43)49)47(52,53)46(51)26-14-34-8-19-42(20-9-34)57-32-36-12-23-40(24-13-36)55-28-4-2/h3-9,14-20,25-26,29,35-36,39-40,44,52-53H,1-2,10-13,21-24,27-28,30-32,48-49H2.

What are the key properties of 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione?

5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione has a molecular weight of 778.99 g/mol, XLogP of 7.85, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-diaminophenyl)-4,4-dihydroxy-1,9-bis[4-[(4-prop-2-enoxycyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione is sourced from PubChem (CID 68613551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).