3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea

C27H43ClFN3O — CID 126763028

IUPAC3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea
SMILESC=C/C=C\C(Cl)=C(\CC)CC(C)NC(=O)N(C/C(C)=C/C=C(/F)C=C)C(C)CCN(C)CC
InChIInChI=1S/C27H43ClFN3O/c1-9-13-14-26(28)24(10-2)19-22(6)30-27(33)32(23(7)17-18-31(8)12-4)20-21(5)15-16-25(29)11-3/h9,11,13-16,22-23H,1,3,10,12,17-20H2,2,4-8H3,(H,30,33)/b14-13-,21-15+,25-16+,26-24+
InChIKeyQJCJMVKDGFDGQL-DEVMNQNKSA-N
MW480.11 g/mol
LogP7.14
Rot. Bonds15

About 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea

3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea (PubChem CID 126763028) has the molecular formula C27H43ClFN3O and a molecular weight of 480.11 g/mol. Its IUPAC name is 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea.

Molecular Properties

Compound Name3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea
PubChem CID126763028
Molecular FormulaC27H43ClFN3O
Molecular Weight480.11 g/mol
Exact Mass479.31
IUPAC Name3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea
SMILESC=C/C=C\C(Cl)=C(\CC)CC(C)NC(=O)N(C/C(C)=C/C=C(/F)C=C)C(C)CCN(C)CC
InChIInChI=1S/C27H43ClFN3O/c1-9-13-14-26(28)24(10-2)19-22(6)30-27(33)32(23(7)17-18-31(8)12-4)20-21(5)15-16-25(29)11-3/h9,11,13-16,22-23H,1,3,10,12,17-20H2,2,4-8H3,(H,30,33)/b14-13-,21-15+,25-16+,26-24+
InChIKeyQJCJMVKDGFDGQL-DEVMNQNKSA-N
XLogP7.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.11
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea?
The IUPAC name of 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea (CID 126763028) is 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea.
What is the SMILES notation for 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea?
The canonical SMILES for 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea is C=C/C=C\C(Cl)=C(\CC)CC(C)NC(=O)N(C/C(C)=C/C=C(/F)C=C)C(C)CCN(C)CC.
What is the InChIKey of 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea?
The InChIKey is QJCJMVKDGFDGQL-DEVMNQNKSA-N. The full InChI is InChI=1S/C27H43ClFN3O/c1-9-13-14-26(28)24(10-2)19-22(6)30-27(33)32(23(7)17-18-31(8)12-4)20-21(5)15-16-25(29)11-3/h9,11,13-16,22-23H,1,3,10,12,17-20H2,2,4-8H3,(H,30,33)/b14-13-,21-15+,25-16+,26-24+.
What are the key properties of 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea?
3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea has a molecular weight of 480.11 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6Z)-5-chloro-4-ethylnona-4,6,8-trien-2-yl]-1-[4-[ethyl(methyl)amino]butan-2-yl]-1-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]urea is sourced from PubChem (CID 126763028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).