4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one

C22H21NO4 — CID 8841538

IUPAC4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3
InChIKeyQVCZSCWPHXXLCV-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.80
Rot. Bonds6

About 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one

4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 8841538) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID8841538
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3
InChIKeyQVCZSCWPHXXLCV-UHFFFAOYSA-N
XLogP4.80
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.80
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
CID 8841537
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-N-(furan-2-ylmethyl)benzamide
CID 9347174
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6311678
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3890109
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one (CID 8841538) is 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN(Cc3ccco3)Cc3ccco3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is QVCZSCWPHXXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-7-8-20-17(11-21(24)27-22(20)16(15)2)12-23(13-18-5-3-9-25-18)14-19-6-4-10-26-19/h3-11H,12-14H2,1-2H3.
What are the key properties of 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one?
4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 8841538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).