7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one

C35H38N2O5 — CID 100991403

IUPAC7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one
SMILESCCN(Cc1cc(CO)cc(CN(CC)c2cc3oc(=O)cc(C)c3cc2C)c1)c1cc2oc(=O)cc(C)c2cc1C
InChIInChI=1S/C35H38N2O5/c1-7-36(30-16-32-28(9-23(30)5)21(3)11-34(39)41-32)18-25-13-26(15-27(14-25)20-38)19-37(8-2)31-17-33-29(10-24(31)6)22(4)12-35(40)42-33/h9-17,38H,7-8,18-20H2,1-6H3
InChIKeyUUKCEKRQYSLLBW-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.68
Rot. Bonds9

About 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one

7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one (PubChem CID 100991403) has the molecular formula C35H38N2O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one
PubChem CID100991403
Molecular FormulaC35H38N2O5
Molecular Weight566.70 g/mol
Exact Mass566.28
IUPAC Name7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one
SMILESCCN(Cc1cc(CO)cc(CN(CC)c2cc3oc(=O)cc(C)c3cc2C)c1)c1cc2oc(=O)cc(C)c2cc1C
InChIInChI=1S/C35H38N2O5/c1-7-36(30-16-32-28(9-23(30)5)21(3)11-34(39)41-32)18-25-13-26(15-27(14-25)20-38)19-37(8-2)31-17-33-29(10-24(31)6)22(4)12-35(40)42-33/h9-17,38H,7-8,18-20H2,1-6H3
InChIKeyUUKCEKRQYSLLBW-UHFFFAOYSA-N
XLogP6.68
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-[[3-[[3-[[3,5-bis[[3,5-bis[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]phenoxy]methyl]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methoxy]-5-[[3,5-bis[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one
CID 101055832
7-(diethylamino)-4,6-dimethylchromen-2-one
CID 11736705
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
6,7-bis(2-hydroxyethyl)-4-methylchromen-2-one
CID 19392051
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379
7-ethyl-4-methylchromen-2-one
CID 5160585
6-(dihydroxyamino)-4-methyl-2-oxochromen-7-olate
CID 20831207
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one?
The IUPAC name of 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one (CID 100991403) is 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one.
What is the SMILES notation for 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one?
The canonical SMILES for 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one is CCN(Cc1cc(CO)cc(CN(CC)c2cc3oc(=O)cc(C)c3cc2C)c1)c1cc2oc(=O)cc(C)c2cc1C.
What is the InChIKey of 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one?
The InChIKey is UUKCEKRQYSLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5/c1-7-36(30-16-32-28(9-23(30)5)21(3)11-34(39)41-32)18-25-13-26(15-27(14-25)20-38)19-37(8-2)31-17-33-29(10-24(31)6)22(4)12-35(40)42-33/h9-17,38H,7-8,18-20H2,1-6H3.
What are the key properties of 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one?
7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one has a molecular weight of 566.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[[(4,6-dimethyl-2-oxochromen-7-yl)-ethylamino]methyl]-5-(hydroxymethyl)phenyl]methyl-ethylamino]-4,6-dimethylchromen-2-one is sourced from PubChem (CID 100991403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).