1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

C27H18ClF3N4O5 — CID 139405741

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESN#CCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C27H18ClF3N4O5/c28-19-6-3-16(13-18(19)27(29,30)31)35-26(36)34-15-1-4-17(5-2-15)40-21-7-9-33-20-14-22(37-10-8-32)24-25(23(20)21)39-12-11-38-24/h1-7,9,13-14H,10-12H2,(H2,34,35,36)
InChIKeyNSINQRUAKWSVSV-UHFFFAOYSA-N
MW570.91 g/mol
LogP7.02
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405741) has the molecular formula C27H18ClF3N4O5 and a molecular weight of 570.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405741
Molecular FormulaC27H18ClF3N4O5
Molecular Weight570.91 g/mol
Exact Mass570.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESN#CCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C27H18ClF3N4O5/c28-19-6-3-16(13-18(19)27(29,30)31)35-26(36)34-15-1-4-17(5-2-15)40-21-7-9-33-20-14-22(37-10-8-32)24-25(23(20)21)39-12-11-38-24/h1-7,9,13-14H,10-12H2,(H2,34,35,36)
InChIKeyNSINQRUAKWSVSV-UHFFFAOYSA-N
XLogP7.02
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405741) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is N#CCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is NSINQRUAKWSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N4O5/c28-19-6-3-16(13-18(19)27(29,30)31)35-26(36)34-15-1-4-17(5-2-15)40-21-7-9-33-20-14-22(37-10-8-32)24-25(23(20)21)39-12-11-38-24/h1-7,9,13-14H,10-12H2,(H2,34,35,36).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 570.91 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(cyanomethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).