1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea

C25H23N3O4 — CID 11212549

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)c2cc1OC
InChIInChI=1S/C25H23N3O4/c1-16-5-4-6-18(13-16)28-25(29)27-17-7-9-19(10-8-17)32-22-11-12-26-21-15-24(31-3)23(30-2)14-20(21)22/h4-15H,1-3H3,(H2,27,28,29)
InChIKeyCJPNTWIJDMEPOG-UHFFFAOYSA-N
MW429.48 g/mol
LogP6.00
Rot. Bonds6

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea (PubChem CID 11212549) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea
PubChem CID11212549
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)c2cc1OC
InChIInChI=1S/C25H23N3O4/c1-16-5-4-6-18(13-16)28-25(29)27-17-7-9-19(10-8-17)32-22-11-12-26-21-15-24(31-3)23(30-2)14-20(21)22/h4-15H,1-3H3,(H2,27,28,29)
InChIKeyCJPNTWIJDMEPOG-UHFFFAOYSA-N
XLogP6.00
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea (CID 11212549) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea?
The InChIKey is CJPNTWIJDMEPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16-5-4-6-18(13-16)28-25(29)27-17-7-9-19(10-8-17)32-22-11-12-26-21-15-24(31-3)23(30-2)14-20(21)22/h4-15H,1-3H3,(H2,27,28,29).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea has a molecular weight of 429.48 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11212549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).