4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine

C24H21ClN2O5 — CID 10972466

IUPAC4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine
SMILESCOc1cc2oc3c(Cl)nnc(-c4ccc5oc(C(C)C)cc5c4OC)c3c2cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-11(2)16-9-14-15(31-16)7-6-12(22(14)30-5)21-20-13-8-18(28-3)19(29-4)10-17(13)32-23(20)24(25)27-26-21/h6-11H,1-5H3
InChIKeyYTOCZICFYDMEIM-UHFFFAOYSA-N
MW452.89 g/mol
LogP6.59
Rot. Bonds5

About 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine

4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine (PubChem CID 10972466) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine.

Molecular Properties

Compound Name4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine
PubChem CID10972466
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine
SMILESCOc1cc2oc3c(Cl)nnc(-c4ccc5oc(C(C)C)cc5c4OC)c3c2cc1OC
InChIInChI=1S/C24H21ClN2O5/c1-11(2)16-9-14-15(31-16)7-6-12(22(14)30-5)21-20-13-8-18(28-3)19(29-4)10-17(13)32-23(20)24(25)27-26-21/h6-11H,1-5H3
InChIKeyYTOCZICFYDMEIM-UHFFFAOYSA-N
XLogP6.59
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.89
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine?
The IUPAC name of 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine (CID 10972466) is 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine.
What is the SMILES notation for 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine?
The canonical SMILES for 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine is COc1cc2oc3c(Cl)nnc(-c4ccc5oc(C(C)C)cc5c4OC)c3c2cc1OC.
What is the InChIKey of 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine?
The InChIKey is YTOCZICFYDMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-11(2)16-9-14-15(31-16)7-6-12(22(14)30-5)21-20-13-8-18(28-3)19(29-4)10-17(13)32-23(20)24(25)27-26-21/h6-11H,1-5H3.
What are the key properties of 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine?
4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine has a molecular weight of 452.89 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7,8-dimethoxy-1-(4-methoxy-2-propan-2-yl-1-benzofuran-5-yl)-[1]benzofuro[2,3-d]pyridazine is sourced from PubChem (CID 10972466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).