12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C24H24ClNO4 — CID 2014062

IUPAC12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCOc1ccc(CCN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1
InChIInChI=1S/C24H24ClNO4/c1-28-16-8-6-15(7-9-16)10-11-26-13-20-22-19(12-21(25)23(20)29-14-26)17-4-2-3-5-18(17)24(27)30-22/h6-9,12H,2-5,10-11,13-14H2,1H3
InChIKeyJSEGXZSWCXGALJ-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.73
Rot. Bonds4

About 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 2014062) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID2014062
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCOc1ccc(CCN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1
InChIInChI=1S/C24H24ClNO4/c1-28-16-8-6-15(7-9-16)10-11-26-13-20-22-19(12-21(25)23(20)29-14-26)17-4-2-3-5-18(17)24(27)30-22/h6-9,12H,2-5,10-11,13-14H2,1H3
InChIKeyJSEGXZSWCXGALJ-UHFFFAOYSA-N
XLogP4.73
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 2014062) is 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is COc1ccc(CCN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCCC5)cc1.
What is the InChIKey of 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is JSEGXZSWCXGALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4/c1-28-16-8-6-15(7-9-16)10-11-26-13-20-22-19(12-21(25)23(20)29-14-26)17-4-2-3-5-18(17)24(27)30-22/h6-9,12H,2-5,10-11,13-14H2,1H3.
What are the key properties of 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 425.91 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-[2-(4-methoxyphenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 2014062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).