1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C22H15ClN4O5 — CID 177059919

IUPAC1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(C=O)c(C=O)cc34)cc2Cl)no1
InChIInChI=1S/C22H15ClN4O5/c1-12-6-21(27-32-12)26-22(30)25-18-3-2-15(9-17(18)23)31-20-4-5-24-19-8-14(11-29)13(10-28)7-16(19)20/h2-11H,1H3,(H2,25,26,27,30)
InChIKeyQBYOIHMAACBZOW-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 177059919) has the molecular formula C22H15ClN4O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID177059919
Molecular FormulaC22H15ClN4O5
Molecular Weight450.84 g/mol
Exact Mass450.07
IUPAC Name1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(C=O)c(C=O)cc34)cc2Cl)no1
InChIInChI=1S/C22H15ClN4O5/c1-12-6-21(27-32-12)26-22(30)25-18-3-2-15(9-17(18)23)31-20-4-5-24-19-8-14(11-29)13(10-28)7-16(19)20/h2-11H,1H3,(H2,25,26,27,30)
InChIKeyQBYOIHMAACBZOW-UHFFFAOYSA-N
XLogP5.25
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
CID 86603570
1-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 90349736
1-[2-chloro-4-[7-methoxy-6-[5-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 176897331
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
ethyl 1-[[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylate
CID 134334002
1-[2-chloro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 88925883
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
N-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-fluoro-3-methylazetidine-1-carbothioamide
CID 145166819
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 23118598
[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 159385816

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 177059919) is 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(C=O)c(C=O)cc34)cc2Cl)no1.
What is the InChIKey of 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is QBYOIHMAACBZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O5/c1-12-6-21(27-32-12)26-22(30)25-18-3-2-15(9-17(18)23)31-20-4-5-24-19-8-14(11-29)13(10-28)7-16(19)20/h2-11H,1H3,(H2,25,26,27,30).
What are the key properties of 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 450.84 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6,7-diformylquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 177059919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).