sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate

C23H14FN4NaO3 — CID 58931025

IUPACsodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccnc2cc1[O-].[Na+]
InChIInChI=1S/C23H15FN4O3.Na/c1-25-20-12-18-19(13-21(20)29)26-11-10-22(18)31-17-8-6-16(7-9-17)28-23(30)27-15-4-2-14(24)3-5-15;/h2-13,29H,(H2,27,28,30);/q;+1/p-1
InChIKeyMGJYLGDSPWGMNS-UHFFFAOYSA-M
MW436.38 g/mol
LogP2.44
Rot. Bonds4

About sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate

sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate (PubChem CID 58931025) has the molecular formula C23H14FN4NaO3 and a molecular weight of 436.38 g/mol. Its IUPAC name is sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate.

Molecular Properties

Compound Namesodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
PubChem CID58931025
Molecular FormulaC23H14FN4NaO3
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Namesodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccnc2cc1[O-].[Na+]
InChIInChI=1S/C23H15FN4O3.Na/c1-25-20-12-18-19(13-21(20)29)26-11-10-22(18)31-17-8-6-16(7-9-17)28-23(30)27-15-4-2-14(24)3-5-15;/h2-13,29H,(H2,27,28,30);/q;+1/p-1
InChIKeyMGJYLGDSPWGMNS-UHFFFAOYSA-M
XLogP2.44
TPSA90.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-cyano-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-olate
CID 23711331
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-(4-fluorophenyl)-3-[4-[6-(methanesulfonamido)-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 58931501
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
1-(1H-benzimidazol-2-yl)-3-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]urea
CID 58931078
1-[4-[6-isocyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 58931414
1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 67204662
sodium 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 135829377
1-(4-fluorophenyl)-3-[4-[2-(hydroxymethyl)furo[2,3-b]pyridin-4-yl]oxyphenyl]urea
CID 58930957
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 59439303

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate?
The IUPAC name of sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate (CID 58931025) is sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate.
What is the SMILES notation for sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate?
The canonical SMILES for sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccnc2cc1[O-].[Na+].
What is the InChIKey of sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate?
The InChIKey is MGJYLGDSPWGMNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15FN4O3.Na/c1-25-20-12-18-19(13-21(20)29)26-11-10-22(18)31-17-8-6-16(7-9-17)28-23(30)27-15-4-2-14(24)3-5-15;/h2-13,29H,(H2,27,28,30);/q;+1/p-1.
What are the key properties of sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate?
sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate has a molecular weight of 436.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate is sourced from PubChem (CID 58931025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).