5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one

C20H21NO4 — CID 10472357

IUPAC5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one
SMILESCC(C)CCNc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C20H21NO4/c1-12(2)8-9-21-19-15(23)11-17-18(20(19)24)14(22)10-16(25-17)13-6-4-3-5-7-13/h3-7,10-12,21,23-24H,8-9H2,1-2H3
InChIKeyYRSSQCCKCGJWEY-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.33
Rot. Bonds5

About 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one

5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one (PubChem CID 10472357) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one
PubChem CID10472357
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one
SMILESCC(C)CCNc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C20H21NO4/c1-12(2)8-9-21-19-15(23)11-17-18(20(19)24)14(22)10-16(25-17)13-6-4-3-5-7-13/h3-7,10-12,21,23-24H,8-9H2,1-2H3
InChIKeyYRSSQCCKCGJWEY-UHFFFAOYSA-N
XLogP4.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-4-[6-(2-methylpropoxy)hexoxy]benzamide
CID 10004878
2,2-dimethyl-N-[4-oxo-7-(6-phenylhexoxy)-2,3-dihydrochromen-8-yl]propanamide
CID 10320108
N-(7-decoxy-4-oxo-2,3-dihydrochromen-8-yl)acetamide
CID 10428676
Eltrombopag Impurity 11
CID 44817924
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]propanamide
CID 118060425
(E)-3-[3-(benzylamino)-4-methoxyphenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 118060599
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 118060721
2-amino-N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 118060799
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 118060843
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanamide
CID 118060866
N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)-2,2-dimethyl-8-phenyloctanamide
CID 9979721
4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide
CID 10004061

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one (CID 10472357) is 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one is CC(C)CCNc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one?
The InChIKey is YRSSQCCKCGJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(2)8-9-21-19-15(23)11-17-18(20(19)24)14(22)10-16(25-17)13-6-4-3-5-7-13/h3-7,10-12,21,23-24H,8-9H2,1-2H3.
What are the key properties of 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one?
5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one has a molecular weight of 339.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-(3-methylbutylamino)-2-phenylchromen-4-one is sourced from PubChem (CID 10472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).