1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

C27H26ClN3O4 — CID 58674850

IUPAC1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCCl)c(C)cc34)cc2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-18-16-23-24(17-26(18)34-15-3-13-28)29-14-12-25(23)35-22-10-6-20(7-11-22)31-27(32)30-19-4-8-21(33-2)9-5-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H2,30,31,32)
InChIKeyVNVPEPMSCZPWEG-UHFFFAOYSA-N
MW491.98 g/mol
LogP7.00
Rot. Bonds9

About 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (PubChem CID 58674850) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
PubChem CID58674850
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCCl)c(C)cc34)cc2)cc1
InChIInChI=1S/C27H26ClN3O4/c1-18-16-23-24(17-26(18)34-15-3-13-28)29-14-12-25(23)35-22-10-6-20(7-11-22)31-27(32)30-19-4-8-21(33-2)9-5-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H2,30,31,32)
InChIKeyVNVPEPMSCZPWEG-UHFFFAOYSA-N
XLogP7.00
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-cyano-7-(2-hydroperoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 89337862
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
1-[4-[6-cyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 22936388
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 10050530
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22936843
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 22637146
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (CID 58674850) is 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCCl)c(C)cc34)cc2)cc1.
What is the InChIKey of 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is VNVPEPMSCZPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-18-16-23-24(17-26(18)34-15-3-13-28)29-14-12-25(23)35-22-10-6-20(7-11-22)31-27(32)30-19-4-8-21(33-2)9-5-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?
1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 491.98 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-chloropropoxy)-6-methylquinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 58674850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).