3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea

C24H22F4N4O4 — CID 18801582

IUPAC3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N(C)C)cc3)c(F)c2F)cc1
InChIInChI=1S/C24H22F4N4O4/c1-31(2)23(33)29-13-5-9-15(10-6-13)35-21-17(25)19(27)22(20(28)18(21)26)36-16-11-7-14(8-12-16)30-24(34)32(3)4/h5-12H,1-4H3,(H,29,33)(H,30,34)
InChIKeyJRXSNSOOCYBTEC-UHFFFAOYSA-N
MW506.46 g/mol
LogP6.01
Rot. Bonds6

About 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea

3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea (PubChem CID 18801582) has the molecular formula C24H22F4N4O4 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
PubChem CID18801582
Molecular FormulaC24H22F4N4O4
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N(C)C)cc3)c(F)c2F)cc1
InChIInChI=1S/C24H22F4N4O4/c1-31(2)23(33)29-13-5-9-15(10-6-13)35-21-17(25)19(27)22(20(28)18(21)26)36-16-11-7-14(8-12-16)30-24(34)32(3)4/h5-12H,1-4H3,(H,29,33)(H,30,34)
InChIKeyJRXSNSOOCYBTEC-UHFFFAOYSA-N
XLogP6.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[4-[2,3,5,6-tetrafluoro-4-[4-(thiophene-2-carbonylamino)phenoxy]phenoxy]phenyl]thiophene-2-carboxamide
CID 2307498
3-[4-[(6-chloro-2-pyridinyl)oxy]phenyl]-1,1-dimethylurea
CID 21391446
3-[4-[(4,6-dimethyl-2-pyridinyl)oxy]phenyl]-1,1-dimethylurea
CID 21391449
[(Z)-1-cyclopropylethylideneamino] N-[4-[4-[4-[[(E)-1-cyclopropylethylideneamino]oxycarbonylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]carbamate
CID 94853887
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
3-(3-fluoro-4-hydroxyphenyl)-1,1-dimethylurea
CID 79154742
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
CID 18801574
1,1-dimethyl-3-[4-[(3-propan-2-yl-1-benzofuran-5-yl)oxy]phenyl]urea
CID 14152806
1,1-dimethyl-3-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]urea
CID 13292214
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
[4-(dimethylcarbamoylamino)phenyl] N-cyclohexylcarbamate
CID 165343962

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea (CID 18801582) is 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N(C)C)cc3)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea?
The InChIKey is JRXSNSOOCYBTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O4/c1-31(2)23(33)29-13-5-9-15(10-6-13)35-21-17(25)19(27)22(20(28)18(21)26)36-16-11-7-14(8-12-16)30-24(34)32(3)4/h5-12H,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea?
3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea has a molecular weight of 506.46 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(dimethylcarbamoylamino)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 18801582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).