3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one

C19H17N3O6 — CID 102508763

IUPAC3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one
SMILESCOc1ccc(-c2c(O)c3cc(OC)c(OC)cc3oc2=O)c(CN=[N+]=[N-])c1
InChIInChI=1S/C19H17N3O6/c1-25-11-4-5-12(10(6-11)9-21-22-20)17-18(23)13-7-15(26-2)16(27-3)8-14(13)28-19(17)24/h4-8,23H,9H2,1-3H3
InChIKeyCKQABENOZCEXMS-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.00
Rot. Bonds6

About 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one

3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one (PubChem CID 102508763) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one
PubChem CID102508763
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one
SMILESCOc1ccc(-c2c(O)c3cc(OC)c(OC)cc3oc2=O)c(CN=[N+]=[N-])c1
InChIInChI=1S/C19H17N3O6/c1-25-11-4-5-12(10(6-11)9-21-22-20)17-18(23)13-7-15(26-2)16(27-3)8-14(13)28-19(17)24/h4-8,23H,9H2,1-3H3
InChIKeyCKQABENOZCEXMS-UHFFFAOYSA-N
XLogP4.00
TPSA126.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(azidomethyl)-4-methoxyphenol
CID 16655853
1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
2-(azidomethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484713
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164
7-[2-(diethylamino)ethoxy]-4-hydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 141398776
1-(azidomethyl)-2-methoxybenzene
CID 11263685
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one?
The IUPAC name of 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one (CID 102508763) is 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one.
What is the SMILES notation for 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one?
The canonical SMILES for 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one is COc1ccc(-c2c(O)c3cc(OC)c(OC)cc3oc2=O)c(CN=[N+]=[N-])c1.
What is the InChIKey of 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one?
The InChIKey is CKQABENOZCEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-25-11-4-5-12(10(6-11)9-21-22-20)17-18(23)13-7-15(26-2)16(27-3)8-14(13)28-19(17)24/h4-8,23H,9H2,1-3H3.
What are the key properties of 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one?
3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one has a molecular weight of 383.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azidomethyl)-4-methoxyphenyl]-4-hydroxy-6,7-dimethoxychromen-2-one is sourced from PubChem (CID 102508763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).