1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea

C26H23ClFN3O4 — CID 50827542

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
SMILESCCOc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc12
InChIInChI=1S/C26H23ClFN3O4/c1-4-35-23-13-21(15-5-7-16(28)8-6-15)30-20-10-9-17(11-18(20)23)29-26(32)31-22-12-19(27)24(33-2)14-25(22)34-3/h5-14H,4H2,1-3H3,(H2,29,31,32)
InChIKeyKVKJPDPGSHNTSF-UHFFFAOYSA-N
MW495.94 g/mol
LogP6.75
Rot. Bonds7

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea (PubChem CID 50827542) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
PubChem CID50827542
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
SMILESCCOc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc12
InChIInChI=1S/C26H23ClFN3O4/c1-4-35-23-13-21(15-5-7-16(28)8-6-15)30-20-10-9-17(11-18(20)23)29-26(32)31-22-12-19(27)24(33-2)14-25(22)34-3/h5-14H,4H2,1-3H3,(H2,29,31,32)
InChIKeyKVKJPDPGSHNTSF-UHFFFAOYSA-N
XLogP6.75
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea
CID 50827596
1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827540
1-(5-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827606
methyl 2-[6-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-fluorophenyl)quinolin-4-yl]oxyacetate
CID 50827642
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
methyl 2-[6-[(2-ethoxyphenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385068
methyl 3-[[2-(4-chlorophenyl)-4-ethoxyquinolin-6-yl]carbamoylamino]thiophene-2-carboxylate
CID 50827679
1-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]-3-(3-methylphenyl)urea
CID 50827617
1-[4-ethoxy-2-(4-methylphenyl)quinolin-6-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 50828262
N-[2-(4-fluorophenyl)-4-methoxyquinolin-6-yl]-3,4,5-trimethoxybenzamide
CID 45499103
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
ethyl 2-[6-[(2,5-difluorophenyl)carbamoylamino]-2-phenylquinolin-4-yl]oxyacetate
CID 46385093

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea (CID 50827542) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea is CCOc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc12.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea?
The InChIKey is KVKJPDPGSHNTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-4-35-23-13-21(15-5-7-16(28)8-6-15)30-20-10-9-17(11-18(20)23)29-26(32)31-22-12-19(27)24(33-2)14-25(22)34-3/h5-14H,4H2,1-3H3,(H2,29,31,32).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea has a molecular weight of 495.94 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-ethoxy-2-(4-fluorophenyl)quinolin-6-yl]urea is sourced from PubChem (CID 50827542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).