6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

C22H10Cl2N2O4 — CID 18432334

IUPAC6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccc(Cl)cc4c(=O)o3)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H10Cl2N2O4/c23-13-5-7-17-15(9-13)21(27)29-19(25-17)11-1-2-12(4-3-11)20-26-18-8-6-14(24)10-16(18)22(28)30-20/h1-10H
InChIKeyWZKKLECYZCHKJY-UHFFFAOYSA-N
MW437.24 g/mol
LogP5.33
Rot. Bonds2

About 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 18432334) has the molecular formula C22H10Cl2N2O4 and a molecular weight of 437.24 g/mol. Its IUPAC name is 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
PubChem CID18432334
Molecular FormulaC22H10Cl2N2O4
Molecular Weight437.24 g/mol
Exact Mass436.00
IUPAC Name6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccc(Cl)cc4c(=O)o3)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H10Cl2N2O4/c23-13-5-7-17-15(9-13)21(27)29-19(25-17)11-1-2-12(4-3-11)20-26-18-8-6-14(24)10-16(18)22(28)30-20/h1-10H
InChIKeyWZKKLECYZCHKJY-UHFFFAOYSA-N
XLogP5.33
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.24
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (CID 18432334) is 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4ccc(Cl)cc4c(=O)o3)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is WZKKLECYZCHKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2N2O4/c23-13-5-7-17-15(9-13)21(27)29-19(25-17)11-1-2-12(4-3-11)20-26-18-8-6-14(24)10-16(18)22(28)30-20/h1-10H.
What are the key properties of 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 437.24 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 18432334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).