1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)

C29H48F3N5O2 — CID 163278165

IUPAC1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)
SMILESC=C(C)/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC.C=CC
InChIInChI=1S/C23H36F3N5O2.2C3H6/c1-7-31(18(4)5)22(32)29-19(11-12-23(24,25)26)10-8-9-15-33-16-20(28-17(2)3)21-27-13-14-30(21)6;2*1-3-2/h8,10,13-14,18-19H,2,7,9,11-12,15-16H2,1,3-6H3,(H,29,32);2*3H,1H2,2H3/b10-8-,28-20+;;
InChIKeyVIBPUKHYRIIBGB-MRHGEWIDSA-N
MW555.73 g/mol
LogP7.24
Rot. Bonds13

About 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)

1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene) (PubChem CID 163278165) has the molecular formula C29H48F3N5O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene).

Molecular Properties

Compound Name1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)
PubChem CID163278165
Molecular FormulaC29H48F3N5O2
Molecular Weight555.73 g/mol
Exact Mass555.38
IUPAC Name1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)
SMILESC=C(C)/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC.C=CC
InChIInChI=1S/C23H36F3N5O2.2C3H6/c1-7-31(18(4)5)22(32)29-19(11-12-23(24,25)26)10-8-9-15-33-16-20(28-17(2)3)21-27-13-14-30(21)6;2*1-3-2/h8,10,13-14,18-19H,2,7,9,11-12,15-16H2,1,3-6H3,(H,29,32);2*3H,1H2,2H3/b10-8-,28-20+;;
InChIKeyVIBPUKHYRIIBGB-MRHGEWIDSA-N
XLogP7.24
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)?
The IUPAC name of 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene) (CID 163278165) is 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene).
What is the SMILES notation for 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)?
The canonical SMILES for 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene) is C=C(C)/N=C(\COCC/C=C\C(CCC(F)(F)F)NC(=O)N(CC)C(C)C)c1nccn1C.C=CC.C=CC.
What is the InChIKey of 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)?
The InChIKey is VIBPUKHYRIIBGB-MRHGEWIDSA-N. The full InChI is InChI=1S/C23H36F3N5O2.2C3H6/c1-7-31(18(4)5)22(32)29-19(11-12-23(24,25)26)10-8-9-15-33-16-20(28-17(2)3)21-27-13-14-30(21)6;2*1-3-2/h8,10,13-14,18-19H,2,7,9,11-12,15-16H2,1,3-6H3,(H,29,32);2*3H,1H2,2H3/b10-8-,28-20+;;.
What are the key properties of 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene)?
1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene) has a molecular weight of 555.73 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-propan-2-yl-3-[(Z)-1,1,1-trifluoro-8-[2-(1-methylimidazol-2-yl)-2-prop-1-en-2-yliminoethoxy]oct-5-en-4-yl]urea;bis(prop-1-ene) is sourced from PubChem (CID 163278165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).