1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea

C29H38F3N5O3 — CID 178148478

IUPAC1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCN1NC(/C(=C/C(C)=C\C=C)CC)C2=C1CCC(C)(O)C2
InChIInChI=1S/C29H38F3N5O3/c1-5-7-19(3)16-20(6-2)25-23-17-28(4,40)13-12-24(23)37(35-25)18-34-27(39)36(15-14-29(30,31)32)26(33)21-8-10-22(38)11-9-21/h5,7-11,16,25,33,35,38,40H,1,6,12-15,17-18H2,2-4H3,(H,34,39)/b19-7-,20-16+,33-26+
InChIKeyGYDMEFXZFFHBHW-VKQSVGEFSA-N
MW561.65 g/mol
LogP5.49
Rot. Bonds9

About 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea

1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148478) has the molecular formula C29H38F3N5O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148478
Molecular FormulaC29H38F3N5O3
Molecular Weight561.65 g/mol
Exact Mass561.29
IUPAC Name1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCN1NC(/C(=C/C(C)=C\C=C)CC)C2=C1CCC(C)(O)C2
InChIInChI=1S/C29H38F3N5O3/c1-5-7-19(3)16-20(6-2)25-23-17-28(4,40)13-12-24(23)37(35-25)18-34-27(39)36(15-14-29(30,31)32)26(33)21-8-10-22(38)11-9-21/h5,7-11,16,25,33,35,38,40H,1,6,12-15,17-18H2,2-4H3,(H,34,39)/b19-7-,20-16+,33-26+
InChIKeyGYDMEFXZFFHBHW-VKQSVGEFSA-N
XLogP5.49
TPSA111.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea with MolForge

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Related Compounds

Sodium 1-(4-hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148927
1-(4-Hydroxybenzenecarboximidoyl)-3-[2-(4-hydroxy-4-methylcyclohexen-1-yl)-2-iminoethyl]-1-(3,3,3-trifluoropropyl)urea
CID 178148831

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea (CID 178148478) is 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCN1NC(/C(=C/C(C)=C\C=C)CC)C2=C1CCC(C)(O)C2.
What is the InChIKey of 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is GYDMEFXZFFHBHW-VKQSVGEFSA-N. The full InChI is InChI=1S/C29H38F3N5O3/c1-5-7-19(3)16-20(6-2)25-23-17-28(4,40)13-12-24(23)37(35-25)18-34-27(39)36(15-14-29(30,31)32)26(33)21-8-10-22(38)11-9-21/h5,7-11,16,25,33,35,38,40H,1,6,12-15,17-18H2,2-4H3,(H,34,39)/b19-7-,20-16+,33-26+.
What are the key properties of 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea?
1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 561.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybenzenecarboximidoyl)-3-[[5-hydroxy-5-methyl-3-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-3,4,6,7-tetrahydro-2H-indazol-1-yl]methyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).