3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one

C39H40N2O8 — CID 164598391

IUPAC3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one
SMILESCN(C)c1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12.CNc1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12
InChIInChI=1S/C20H21NO4.C19H19NO4/c1-21(2)13-3-5-17-16-6-4-15(24-14-7-9-23-10-8-14)12-18(16)20(22)25-19(17)11-13;1-20-12-2-4-16-15-5-3-14(23-13-6-8-22-9-7-13)11-17(15)19(21)24-18(16)10-12/h3-6,11-12,14H,7-10H2,1-2H3;2-5,10-11,13,20H,6-9H2,1H3
InChIKeyJMCZEJKAQPHNDG-UHFFFAOYSA-N
MW664.76 g/mol
LogP7.12
Rot. Bonds6

About 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one

3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one (PubChem CID 164598391) has the molecular formula C39H40N2O8 and a molecular weight of 664.76 g/mol. Its IUPAC name is 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one
PubChem CID164598391
Molecular FormulaC39H40N2O8
Molecular Weight664.76 g/mol
Exact Mass664.28
IUPAC Name3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one
SMILESCN(C)c1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12.CNc1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12
InChIInChI=1S/C20H21NO4.C19H19NO4/c1-21(2)13-3-5-17-16-6-4-15(24-14-7-9-23-10-8-14)12-18(16)20(22)25-19(17)11-13;1-20-12-2-4-16-15-5-3-14(23-13-6-8-22-9-7-13)11-17(15)19(21)24-18(16)10-12/h3-6,11-12,14H,7-10H2,1-2H3;2-5,10-11,13,20H,6-9H2,1H3
InChIKeyJMCZEJKAQPHNDG-UHFFFAOYSA-N
XLogP7.12
TPSA112.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-9-(oxolan-3-yloxy)benzo[c]chromen-6-one
CID 164597973
3-(dimethylamino)-6-(methylamino)xanthen-9-one
CID 122490895
2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598650
5,11-bis(dimethylamino)-16-oxo-8,15-dioxatetracyclo[15.4.0.02,7.09,14]henicosa-1(17),2(7),3,5,9(14),10,12,18,20-nonaene-19-carbaldehyde
CID 138706292
1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde
CID 163770124
3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol
CID 167616794
1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598272
3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
4-N,4-N-dimethyl-1-N-(oxan-4-yl)benzene-1,4-diamine
CID 43616833
3-(ethylamino)-6-(oxan-4-yloxy)-1,3-dihydroindol-2-one
CID 63369981
3,6-bis(methylamino)xanthen-9-one
CID 54135100

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The IUPAC name of 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one (CID 164598391) is 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one.
What is the SMILES notation for 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The canonical SMILES for 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one is CN(C)c1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12.CNc1ccc2c(c1)oc(=O)c1cc(OC3CCOCC3)ccc12.
What is the InChIKey of 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
The InChIKey is JMCZEJKAQPHNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C19H19NO4/c1-21(2)13-3-5-17-16-6-4-15(24-14-7-9-23-10-8-14)12-18(16)20(22)25-19(17)11-13;1-20-12-2-4-16-15-5-3-14(23-13-6-8-22-9-7-13)11-17(15)19(21)24-18(16)10-12/h3-6,11-12,14H,7-10H2,1-2H3;2-5,10-11,13,20H,6-9H2,1H3.
What are the key properties of 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one?
3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one has a molecular weight of 664.76 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one is sourced from PubChem (CID 164598391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).