1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea

C28H36ClN3O6 — CID 144685795

IUPAC1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea
SMILESCCOCCCOCCCOc1cc2nccc(Oc3ccc(NC(=O)NC(C)C)c(Cl)c3)c2cc1OC
InChIInChI=1S/C28H36ClN3O6/c1-5-35-12-6-13-36-14-7-15-37-27-18-24-21(17-26(27)34-4)25(10-11-30-24)38-20-8-9-23(22(29)16-20)32-28(33)31-19(2)3/h8-11,16-19H,5-7,12-15H2,1-4H3,(H2,31,32,33)
InChIKeyCKAASLHDGJQSKE-UHFFFAOYSA-N
MW546.06 g/mol
LogP6.43
Rot. Bonds15

About 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea

1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea (PubChem CID 144685795) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea
PubChem CID144685795
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea
SMILESCCOCCCOCCCOc1cc2nccc(Oc3ccc(NC(=O)NC(C)C)c(Cl)c3)c2cc1OC
InChIInChI=1S/C28H36ClN3O6/c1-5-35-12-6-13-36-14-7-15-37-27-18-24-21(17-26(27)34-4)25(10-11-30-24)38-20-8-9-23(22(29)16-20)32-28(33)31-19(2)3/h8-11,16-19H,5-7,12-15H2,1-4H3,(H2,31,32,33)
InChIKeyCKAASLHDGJQSKE-UHFFFAOYSA-N
XLogP6.43
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea with MolForge

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Related Compounds

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-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022693
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603459
1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 142235063
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 23118598
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-propylurea
CID 22667116
1-[4-[7-(1-bromoethoxy)-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
CID 142651684
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;methanesulfonic acid
CID 86603570
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181
1-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.4]octan-7-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-propylurea
CID 78318725

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea (CID 144685795) is 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea is CCOCCCOCCCOc1cc2nccc(Oc3ccc(NC(=O)NC(C)C)c(Cl)c3)c2cc1OC.
What is the InChIKey of 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea?
The InChIKey is CKAASLHDGJQSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-5-35-12-6-13-36-14-7-15-37-27-18-24-21(17-26(27)34-4)25(10-11-30-24)38-20-8-9-23(22(29)16-20)32-28(33)31-19(2)3/h8-11,16-19H,5-7,12-15H2,1-4H3,(H2,31,32,33).
What are the key properties of 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea?
1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea has a molecular weight of 546.06 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-[3-(3-ethoxypropoxy)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 144685795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).