6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one

C18H12Cl2N2O3 — CID 137289153

IUPAC6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12
InChIInChI=1S/C18H12Cl2N2O3/c19-11-2-3-14-12(9-11)18(23)22-17(21-14)13(20)7-10-1-4-15-16(8-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23)/b13-7-
InChIKeyQCAZQNNISQOMDM-QPEQYQDCSA-N
MW375.21 g/mol
LogP4.08
Rot. Bonds2

About 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one

6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one (PubChem CID 137289153) has the molecular formula C18H12Cl2N2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one
PubChem CID137289153
Molecular FormulaC18H12Cl2N2O3
Molecular Weight375.21 g/mol
Exact Mass374.02
IUPAC Name6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C(Cl)=C/c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12
InChIInChI=1S/C18H12Cl2N2O3/c19-11-2-3-14-12(9-11)18(23)22-17(21-14)13(20)7-10-1-4-15-16(8-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23)/b13-7-
InChIKeyQCAZQNNISQOMDM-QPEQYQDCSA-N
XLogP4.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one (CID 137289153) is 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C(Cl)=C/c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is QCAZQNNISQOMDM-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3/c19-11-2-3-14-12(9-11)18(23)22-17(21-14)13(20)7-10-1-4-15-16(8-10)25-6-5-24-15/h1-4,7-9H,5-6H2,(H,21,22,23)/b13-7-.
What are the key properties of 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one?
6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 375.21 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(Z)-1-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).