7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one

C26H25NO4 — CID 122180463

IUPAC7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one
SMILESCN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
InChIKeyRTJRBYKZQSYWCM-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.50
Rot. Bonds8

About 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one

7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one (PubChem CID 122180463) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one
PubChem CID122180463
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one
SMILESCN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
InChIKeyRTJRBYKZQSYWCM-UHFFFAOYSA-N
XLogP4.50
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one?
The IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one (CID 122180463) is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one?
The canonical SMILES for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one is CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.
What is the InChIKey of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one?
The InChIKey is RTJRBYKZQSYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3.
What are the key properties of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one?
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one has a molecular weight of 415.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 122180463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).