4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one

C31H28ClNO8 — CID 155926953

IUPAC4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one
SMILESCCCc1c(Cl)c2c(OC)cc(-c3c(CC4OCCO4)cc4oc5ccccc5c(=O)c4c3O)c(O)c2c(=O)n1C
InChIInChI=1S/C31H28ClNO8/c1-4-7-18-27(32)24-20(38-3)14-17(29(35)26(24)31(37)33(18)2)23-15(13-22-39-10-11-40-22)12-21-25(30(23)36)28(34)16-8-5-6-9-19(16)41-21/h5-6,8-9,12,14,22,35-36H,4,7,10-11,13H2,1-3H3
InChIKeyJBANDUZBWIWHMF-UHFFFAOYSA-N
MW578.02 g/mol
LogP5.41
Rot. Bonds6

About 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one

4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one (PubChem CID 155926953) has the molecular formula C31H28ClNO8 and a molecular weight of 578.02 g/mol. Its IUPAC name is 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one
PubChem CID155926953
Molecular FormulaC31H28ClNO8
Molecular Weight578.02 g/mol
Exact Mass577.15
IUPAC Name4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one
SMILESCCCc1c(Cl)c2c(OC)cc(-c3c(CC4OCCO4)cc4oc5ccccc5c(=O)c4c3O)c(O)c2c(=O)n1C
InChIInChI=1S/C31H28ClNO8/c1-4-7-18-27(32)24-20(38-3)14-17(29(35)26(24)31(37)33(18)2)23-15(13-22-39-10-11-40-22)12-21-25(30(23)36)28(34)16-8-5-6-9-19(16)41-21/h5-6,8-9,12,14,22,35-36H,4,7,10-11,13H2,1-3H3
InChIKeyJBANDUZBWIWHMF-UHFFFAOYSA-N
XLogP5.41
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one?
The IUPAC name of 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one (CID 155926953) is 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one.
What is the SMILES notation for 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one?
The canonical SMILES for 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one is CCCc1c(Cl)c2c(OC)cc(-c3c(CC4OCCO4)cc4oc5ccccc5c(=O)c4c3O)c(O)c2c(=O)n1C.
What is the InChIKey of 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one?
The InChIKey is JBANDUZBWIWHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO8/c1-4-7-18-27(32)24-20(38-3)14-17(29(35)26(24)31(37)33(18)2)23-15(13-22-39-10-11-40-22)12-21-25(30(23)36)28(34)16-8-5-6-9-19(16)41-21/h5-6,8-9,12,14,22,35-36H,4,7,10-11,13H2,1-3H3.
What are the key properties of 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one?
4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one has a molecular weight of 578.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[3-(1,3-dioxolan-2-ylmethyl)-1-hydroxy-9-oxoxanthen-2-yl]-8-hydroxy-5-methoxy-2-methyl-3-propylisoquinolin-1-one is sourced from PubChem (CID 155926953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).