3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C28H35ClF3N5O3 — CID 178148931

About 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148931) has the molecular formula C28H35ClF3N5O3 and a molecular weight of 582.07 g/mol. Its IUPAC name is 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• PubChem CID: 178148931
• Molecular Formula: C28H35ClF3N5O3
• Molecular Weight: 582.07 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
• SMILES: [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)C\C1=N/C(=C/C(Cl)=C\C=C)CCC
• InChI: InChI=1S/C28H35ClF3N5O3/c1-3-5-19(29)15-20(6-4-2)36-25-16-22(39)11-12-23(25)24(33)17-35-27(40)37(14-13-28(30,31)32)26(34)18-7-9-21(38)10-8-18/h3,5,7-10,15,22,34,38-39H,1,4,6,11-14,16-17,33H2,2H3,(H,35,40)/b19-5+,20-15+,24-23-,34-26+,36-25+
• InChIKey: ATVNBGMTPNXSSV-VJMVSYITSA-N
• XLogP: 5.87
• TPSA: 135.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148931) is 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(O)C\C1=N/C(=C/C(Cl)=C\C=C)CCC.

What is the InChIKey of 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

The InChIKey is ATVNBGMTPNXSSV-VJMVSYITSA-N. The full InChI is InChI=1S/C28H35ClF3N5O3/c1-3-5-19(29)15-20(6-4-2)36-25-16-22(39)11-12-23(25)24(33)17-35-27(40)37(14-13-28(30,31)32)26(34)18-7-9-21(38)10-8-18/h3,5,7-10,15,22,34,38-39H,1,4,6,11-14,16-17,33H2,2H3,(H,35,40)/b19-5+,20-15+,24-23-,34-26+,36-25+.

What are the key properties of 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?

3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 582.07 g/mol, XLogP of 5.87, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-amino-2-[2-[(4E,6E)-6-chloronona-4,6,8-trien-4-yl]imino-4-hydroxycyclohexylidene]ethyl]-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).