3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one

C26H27NO4 — CID 90356923

IUPAC3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one
SMILESCOc1cccc(CN(C)CCCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIInChI=1S/C26H27NO4/c1-27(18-19-8-7-9-20(16-19)29-2)14-5-6-15-30-21-12-13-23-22-10-3-4-11-24(22)26(28)31-25(23)17-21/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3
InChIKeyXLWGGHNMHFSNAQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.25
Rot. Bonds9

About 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one

3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one (PubChem CID 90356923) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one
PubChem CID90356923
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one
SMILESCOc1cccc(CN(C)CCCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIInChI=1S/C26H27NO4/c1-27(18-19-8-7-9-20(16-19)29-2)14-5-6-15-30-21-12-13-23-22-10-3-4-11-24(22)26(28)31-25(23)17-21/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3
InChIKeyXLWGGHNMHFSNAQ-UHFFFAOYSA-N
XLogP5.25
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one?
The IUPAC name of 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one (CID 90356923) is 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one?
The canonical SMILES for 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one is COc1cccc(CN(C)CCCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1.
What is the InChIKey of 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one?
The InChIKey is XLWGGHNMHFSNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-27(18-19-8-7-9-20(16-19)29-2)14-5-6-15-30-21-12-13-23-22-10-3-4-11-24(22)26(28)31-25(23)17-21/h3-4,7-13,16-17H,5-6,14-15,18H2,1-2H3.
What are the key properties of 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one?
3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one has a molecular weight of 417.51 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxyphenyl)methyl-methylamino]butoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 90356923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).