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

C25H18ClF3N4O5 — CID 146403779

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C25H18ClF3N4O5/c1-35-19-11-18-20(22-21(19)36-8-9-37-22)23(31-12-30-18)38-15-5-2-13(3-6-15)32-24(34)33-14-4-7-17(26)16(10-14)25(27,28)29/h2-7,10-12H,8-9H2,1H3,(H2,32,33,34)
InChIKeyXROVNERVLRWCAV-UHFFFAOYSA-N
MW546.89 g/mol
LogP6.52
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea (PubChem CID 146403779) has the molecular formula C25H18ClF3N4O5 and a molecular weight of 546.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-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-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea
PubChem CID146403779
Molecular FormulaC25H18ClF3N4O5
Molecular Weight546.89 g/mol
Exact Mass546.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C25H18ClF3N4O5/c1-35-19-11-18-20(22-21(19)36-8-9-37-22)23(31-12-30-18)38-15-5-2-13(3-6-15)32-24(34)33-14-4-7-17(26)16(10-14)25(27,28)29/h2-7,10-12H,8-9H2,1H3,(H2,32,33,34)
InChIKeyXROVNERVLRWCAV-UHFFFAOYSA-N
XLogP6.52
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-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-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea (CID 146403779) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-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-[4-[(5-methoxy-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-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea is COc1cc2ncnc(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-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea?
The InChIKey is XROVNERVLRWCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O5/c1-35-19-11-18-20(22-21(19)36-8-9-37-22)23(31-12-30-18)38-15-5-2-13(3-6-15)32-24(34)33-14-4-7-17(26)16(10-14)25(27,28)29/h2-7,10-12H,8-9H2,1H3,(H2,32,33,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea has a molecular weight of 546.89 g/mol, XLogP of 6.52, 5 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-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea is sourced from PubChem (CID 146403779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).