3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C27H21NO6 — CID 54690695

IUPAC3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESCN(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3
InChIKeyHNMKRXCKXKYTJO-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.56
Rot. Bonds4

About 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54690695) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54690695
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESCN(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3
InChIKeyHNMKRXCKXKYTJO-UHFFFAOYSA-N
XLogP4.56
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54690695) is 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is CN(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is HNMKRXCKXKYTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 455.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54690695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).