1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea

C26H35FN4O4 — CID 168927114

IUPAC1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+
InChIKeyLUPRHPVTVMWJED-WBSLIQCRSA-N
MW486.59 g/mol
LogP5.59
Rot. Bonds12

About 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea

1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea (PubChem CID 168927114) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea.

Molecular Properties

Compound Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
PubChem CID168927114
Molecular FormulaC26H35FN4O4
Molecular Weight486.59 g/mol
Exact Mass486.26
IUPAC Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+
InChIKeyLUPRHPVTVMWJED-WBSLIQCRSA-N
XLogP5.59
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea (CID 168927114) is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea.
What is the SMILES notation for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The canonical SMILES for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea is C=C(Nc1ccc(NC(=O)NCCOC(C)(C)C)cc1)c1c(F)cc(OCCOC)cc1/N=C/C.
What is the InChIKey of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
The InChIKey is LUPRHPVTVMWJED-WBSLIQCRSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-7-28-23-17-21(34-15-14-33-6)16-22(27)24(23)18(2)30-19-8-10-20(11-9-19)31-25(32)29-12-13-35-26(3,4)5/h7-11,16-17,30H,2,12-15H2,1,3-6H3,(H2,29,31,32)/b28-7+.
What are the key properties of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea?
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea has a molecular weight of 486.59 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea is sourced from PubChem (CID 168927114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).