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

C27H21ClF4N4O6 — CID 146403713

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2c2c1OCCO2
InChIInChI=1S/C27H21ClF4N4O6/c1-38-6-7-39-21-12-20-22(24-23(21)40-8-9-41-24)25(34-13-33-20)42-15-3-5-19(18(29)11-15)36-26(37)35-14-2-4-17(28)16(10-14)27(30,31)32/h2-5,10-13H,6-9H2,1H3,(H2,35,36,37)
InChIKeyVVQYCJGRQUEAKX-UHFFFAOYSA-N
MW608.93 g/mol
LogP6.67
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (PubChem CID 146403713) has the molecular formula C27H21ClF4N4O6 and a molecular weight of 608.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
PubChem CID146403713
Molecular FormulaC27H21ClF4N4O6
Molecular Weight608.93 g/mol
Exact Mass608.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2c2c1OCCO2
InChIInChI=1S/C27H21ClF4N4O6/c1-38-6-7-39-21-12-20-22(24-23(21)40-8-9-41-24)25(34-13-33-20)42-15-3-5-19(18(29)11-15)36-26(37)35-14-2-4-17(28)16(10-14)27(30,31)32/h2-5,10-13H,6-9H2,1H3,(H2,35,36,37)
InChIKeyVVQYCJGRQUEAKX-UHFFFAOYSA-N
XLogP6.67
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (CID 146403713) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2c2c1OCCO2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?
The InChIKey is VVQYCJGRQUEAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF4N4O6/c1-38-6-7-39-21-12-20-22(24-23(21)40-8-9-41-24)25(34-13-33-20)42-15-3-5-19(18(29)11-15)36-26(37)35-14-2-4-17(28)16(10-14)27(30,31)32/h2-5,10-13H,6-9H2,1H3,(H2,35,36,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea has a molecular weight of 608.93 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 146403713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).