3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C21H17Cl2NO3 — CID 3757673

IUPAC3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(c1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H17Cl2NO3/c22-12-7-13(23)9-14(8-12)24-10-18-19(26-11-24)6-5-16-15-3-1-2-4-17(15)21(25)27-20(16)18/h5-9H,1-4,10-11H2
InChIKeyHKUWNGRVDVFDLM-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.34
Rot. Bonds1

About 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 3757673) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID3757673
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESO=c1oc2c3c(ccc2c2c1CCCC2)OCN(c1cc(Cl)cc(Cl)c1)C3
InChIInChI=1S/C21H17Cl2NO3/c22-12-7-13(23)9-14(8-12)24-10-18-19(26-11-24)6-5-16-15-3-1-2-4-17(15)21(25)27-20(16)18/h5-9H,1-4,10-11H2
InChIKeyHKUWNGRVDVFDLM-UHFFFAOYSA-N
XLogP5.34
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 3757673) is 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is O=c1oc2c3c(ccc2c2c1CCCC2)OCN(c1cc(Cl)cc(Cl)c1)C3.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is HKUWNGRVDVFDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c22-12-7-13(23)9-14(8-12)24-10-18-19(26-11-24)6-5-16-15-3-1-2-4-17(15)21(25)27-20(16)18/h5-9H,1-4,10-11H2.
What are the key properties of 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 402.28 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 3757673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).