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

C30H25ClF3N3O6 — CID 139405643

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C30H25ClF3N3O6/c31-22-6-3-18(15-21(22)30(32,33)34)37-29(38)36-17-1-4-19(5-2-17)42-24-7-10-35-23-16-25(43-20-8-11-39-12-9-20)27-28(26(23)24)41-14-13-40-27/h1-7,10,15-16,20H,8-9,11-14H2,(H2,36,37,38)
InChIKeyLGKZMKRSDPKXSL-UHFFFAOYSA-N
MW615.99 g/mol
LogP7.67
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405643) has the molecular formula C30H25ClF3N3O6 and a molecular weight of 615.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405643
Molecular FormulaC30H25ClF3N3O6
Molecular Weight615.99 g/mol
Exact Mass615.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2ccnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C30H25ClF3N3O6/c31-22-6-3-18(15-21(22)30(32,33)34)37-29(38)36-17-1-4-19(5-2-17)42-24-7-10-35-23-16-25(43-20-8-11-39-12-9-20)27-28(26(23)24)41-14-13-40-27/h1-7,10,15-16,20H,8-9,11-14H2,(H2,36,37,38)
InChIKeyLGKZMKRSDPKXSL-UHFFFAOYSA-N
XLogP7.67
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.99
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-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-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405643) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-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-(oxan-4-yloxy)-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-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is LGKZMKRSDPKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O6/c31-22-6-3-18(15-21(22)30(32,33)34)37-29(38)36-17-1-4-19(5-2-17)42-24-7-10-35-23-16-25(43-20-8-11-39-12-9-20)27-28(26(23)24)41-14-13-40-27/h1-7,10,15-16,20H,8-9,11-14H2,(H2,36,37,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 615.99 g/mol, XLogP of 7.67, 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-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).