4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one

C20H19NO3 — CID 50941356

IUPAC4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
SMILESCOc1ccc(Nc2cc(=O)oc3c4c(ccc23)CCCC4)cc1
InChIInChI=1S/C20H19NO3/c1-23-15-9-7-14(8-10-15)21-18-12-19(22)24-20-16-5-3-2-4-13(16)6-11-17(18)20/h6-12,21H,2-5H2,1H3
InChIKeyXUYSLIAADISTRE-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.42
Rot. Bonds3

About 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one

4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one (PubChem CID 50941356) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
PubChem CID50941356
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one
SMILESCOc1ccc(Nc2cc(=O)oc3c4c(ccc23)CCCC4)cc1
InChIInChI=1S/C20H19NO3/c1-23-15-9-7-14(8-10-15)21-18-12-19(22)24-20-16-5-3-2-4-13(16)6-11-17(18)20/h6-12,21H,2-5H2,1H3
InChIKeyXUYSLIAADISTRE-UHFFFAOYSA-N
XLogP4.42
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
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 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The IUPAC name of 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one (CID 50941356) is 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one.
What is the SMILES notation for 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The canonical SMILES for 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one is COc1ccc(Nc2cc(=O)oc3c4c(ccc23)CCCC4)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
The InChIKey is XUYSLIAADISTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-23-15-9-7-14(8-10-15)21-18-12-19(22)24-20-16-5-3-2-4-13(16)6-11-17(18)20/h6-12,21H,2-5H2,1H3.
What are the key properties of 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one?
4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one has a molecular weight of 321.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-7,8,9,10-tetrahydrobenzo[h]chromen-2-one is sourced from PubChem (CID 50941356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).