4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one

C26H25NO4 — CID 46269046

IUPAC4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIInChI=1S/C26H25NO4/c1-29-22-10-8-20(9-11-22)17-27(16-19-6-4-3-5-7-19)18-21-14-26(28)31-25-13-12-23(30-2)15-24(21)25/h3-15H,16-18H2,1-2H3
InChIKeyGOCYPXMVHFDZAE-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.01
Rot. Bonds8

About 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one

4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one (PubChem CID 46269046) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
PubChem CID46269046
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)oc3ccc(OC)cc23)cc1
InChIInChI=1S/C26H25NO4/c1-29-22-10-8-20(9-11-22)17-27(16-19-6-4-3-5-7-19)18-21-14-26(28)31-25-13-12-23(30-2)15-24(21)25/h3-15H,16-18H2,1-2H3
InChIKeyGOCYPXMVHFDZAE-UHFFFAOYSA-N
XLogP5.01
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(N-ethylanilino)methyl]-6-methoxychromen-2-one
CID 23606551
4-(2-bromoethyl)-6-methoxychromen-2-one
CID 174375390
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
6-methoxy-4-[(N,2,4,6-tetramethylanilino)methyl]chromen-2-one
CID 6624775
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one?
The IUPAC name of 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one (CID 46269046) is 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one is COc1ccc(CN(Cc2ccccc2)Cc2cc(=O)oc3ccc(OC)cc23)cc1.
What is the InChIKey of 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one?
The InChIKey is GOCYPXMVHFDZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-29-22-10-8-20(9-11-22)17-27(16-19-6-4-3-5-7-19)18-21-14-26(28)31-25-13-12-23(30-2)15-24(21)25/h3-15H,16-18H2,1-2H3.
What are the key properties of 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one?
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one has a molecular weight of 415.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one is sourced from PubChem (CID 46269046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).