5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C23H21NO3 — CID 45280467

IUPAC5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3OC)cc1CC2
InChIInChI=1S/C23H21NO3/c1-26-18-11-9-15-7-8-16-13-17(10-12-19(16)23(25)20(15)14-18)24-21-5-3-4-6-22(21)27-2/h3-6,9-14,24H,7-8H2,1-2H3
InChIKeyDHBCQHMBVNVVIE-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.78
Rot. Bonds4

About 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280467) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280467
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3OC)cc1CC2
InChIInChI=1S/C23H21NO3/c1-26-18-11-9-15-7-8-16-13-17(10-12-19(16)23(25)20(15)14-18)24-21-5-3-4-6-22(21)27-2/h3-6,9-14,24H,7-8H2,1-2H3
InChIKeyDHBCQHMBVNVVIE-UHFFFAOYSA-N
XLogP4.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280467) is 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3OC)cc1CC2.
What is the InChIKey of 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is DHBCQHMBVNVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-26-18-11-9-15-7-8-16-13-17(10-12-19(16)23(25)20(15)14-18)24-21-5-3-4-6-22(21)27-2/h3-6,9-14,24H,7-8H2,1-2H3.
What are the key properties of 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 359.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).