1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea

C22H19ClN4O4 — CID 22936258

IUPAC1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CO4)c(C#N)cc23)cc1Cl
InChIInChI=1S/C22H19ClN4O4/c1-2-25-22(28)27-18-4-3-14(8-17(18)23)31-20-5-6-26-19-9-21(30-12-15-11-29-15)13(10-24)7-16(19)20/h3-9,15H,2,11-12H2,1H3,(H2,25,27,28)
InChIKeyUZVKHXIEPXUXCT-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea

1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea (PubChem CID 22936258) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
PubChem CID22936258
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CO4)c(C#N)cc23)cc1Cl
InChIInChI=1S/C22H19ClN4O4/c1-2-25-22(28)27-18-4-3-14(8-17(18)23)31-20-5-6-26-19-9-21(30-12-15-11-29-15)13(10-24)7-16(19)20/h3-9,15H,2,11-12H2,1H3,(H2,25,27,28)
InChIKeyUZVKHXIEPXUXCT-UHFFFAOYSA-N
XLogP4.47
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 58931459
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
4-(4-amino-3-methylphenoxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinoline-6-carbonitrile
CID 88946677
1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
CID 86591483
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(cyclopropylmethyl)urea
CID 10137662
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea?
The IUPAC name of 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea (CID 22936258) is 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea.
What is the SMILES notation for 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea?
The canonical SMILES for 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OCC4CO4)c(C#N)cc23)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea?
The InChIKey is UZVKHXIEPXUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-2-25-22(28)27-18-4-3-14(8-17(18)23)31-20-5-6-26-19-9-21(30-12-15-11-29-15)13(10-24)7-16(19)20/h3-9,15H,2,11-12H2,1H3,(H2,25,27,28).
What are the key properties of 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea?
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea has a molecular weight of 438.87 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea is sourced from PubChem (CID 22936258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).