methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate

C27H24N4O8 — CID 91515267

IUPACmethyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O
InChIInChI=1S/C27H24N4O8/c1-36-23-13-17-20(14-24(23)37-2)28-11-10-22(17)39-15-8-9-19(21(32)12-15)30-27(35)31-26(34)29-18-7-5-4-6-16(18)25(33)38-3/h4-14,32H,1-3H3,(H3,29,30,31,34,35)
InChIKeyUKVHFFLWLSCUPK-UHFFFAOYSA-N
MW532.51 g/mol
LogP4.89
Rot. Bonds7

About methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate

methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate (PubChem CID 91515267) has the molecular formula C27H24N4O8 and a molecular weight of 532.51 g/mol. Its IUPAC name is methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate
PubChem CID91515267
Molecular FormulaC27H24N4O8
Molecular Weight532.51 g/mol
Exact Mass532.16
IUPAC Namemethyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O
InChIInChI=1S/C27H24N4O8/c1-36-23-13-17-20(14-24(23)37-2)28-11-10-22(17)39-15-8-9-19(21(32)12-15)30-27(35)31-26(34)29-18-7-5-4-6-16(18)25(33)38-3/h4-14,32H,1-3H3,(H3,29,30,31,34,35)
InChIKeyUKVHFFLWLSCUPK-UHFFFAOYSA-N
XLogP4.89
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-(2-bromophenyl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea
CID 22935470
methyl 3-(6,7-dimethoxyquinolin-4-yl)oxybenzoate
CID 71377074
1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(2-fluorophenyl)urea
CID 59813803
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455
1-(2,3-difluorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11270888
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
1-(2,5-dimethoxyphenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 22132728
N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 54359484
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate (CID 91515267) is methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1O.
What is the InChIKey of methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate?
The InChIKey is UKVHFFLWLSCUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O8/c1-36-23-13-17-20(14-24(23)37-2)28-11-10-22(17)39-15-8-9-19(21(32)12-15)30-27(35)31-26(34)29-18-7-5-4-6-16(18)25(33)38-3/h4-14,32H,1-3H3,(H3,29,30,31,34,35).
What are the key properties of methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate?
methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate has a molecular weight of 532.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]carbamoylcarbamoylamino]benzoate is sourced from PubChem (CID 91515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).