1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

C20H21N3O7 — CID 163497268

IUPAC1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESCC(C)CCN=[N+]=[N-].O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.C5H11N3/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-5(2)3-4-7-8-6/h1-5,16-19,21H;5H,3-4H2,1-2H3
InChIKeyCRUJJSGKPZBOPX-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.33
Rot. Bonds4

About 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (PubChem CID 163497268) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
PubChem CID163497268
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILESCC(C)CCN=[N+]=[N-].O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.C5H11N3/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-5(2)3-4-7-8-6/h1-5,16-19,21H;5H,3-4H2,1-2H3
InChIKeyCRUJJSGKPZBOPX-UHFFFAOYSA-N
XLogP4.33
TPSA180.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
2-(4-azidophenyl)-3,5,7-trihydroxychromen-4-one
CID 101084152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 159607400
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (CID 163497268) is 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is CC(C)CCN=[N+]=[N-].O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
The InChIKey is CRUJJSGKPZBOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7.C5H11N3/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;1-5(2)3-4-7-8-6/h1-5,16-19,21H;5H,3-4H2,1-2H3.
What are the key properties of 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one?
1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one has a molecular weight of 415.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-methylbutane;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 163497268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).