3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one

C20H23NO6 — CID 122178622

IUPAC3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1N
InChIInChI=1S/C20H23NO6/c1-23-14-6-5-11(8-13(14)21)7-12-10-27-15-9-16(24-2)19(25-3)20(26-4)17(15)18(12)22/h5-6,8-9,12H,7,10,21H2,1-4H3
InChIKeyZGCVIOKBSBFQDN-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.74
Rot. Bonds6

About 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one

3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one (PubChem CID 122178622) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
PubChem CID122178622
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1N
InChIInChI=1S/C20H23NO6/c1-23-14-6-5-11(8-13(14)21)7-12-10-27-15-9-16(24-2)19(25-3)20(26-4)17(15)18(12)22/h5-6,8-9,12H,7,10,21H2,1-4H3
InChIKeyZGCVIOKBSBFQDN-UHFFFAOYSA-N
XLogP2.74
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one (CID 122178622) is 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one is COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The InChIKey is ZGCVIOKBSBFQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-23-14-6-5-11(8-13(14)21)7-12-10-27-15-9-16(24-2)19(25-3)20(26-4)17(15)18(12)22/h5-6,8-9,12H,7,10,21H2,1-4H3.
What are the key properties of 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one has a molecular weight of 373.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)methyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 122178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).