3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one

C20H21NO6 — CID 10022106

IUPAC3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1N
InChIInChI=1S/C20H21NO6/c1-23-15-6-5-11(7-14(15)21)13-10-27-20(22)18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-9H,10,21H2,1-4H3
InChIKeyCXLNRNIUAAVHNB-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.77
Rot. Bonds6

About 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one

3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (PubChem CID 10022106) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
PubChem CID10022106
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1N
InChIInChI=1S/C20H21NO6/c1-23-15-6-5-11(7-14(15)21)13-10-27-20(22)18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-9H,10,21H2,1-4H3
InChIKeyCXLNRNIUAAVHNB-UHFFFAOYSA-N
XLogP2.77
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (CID 10022106) is 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The InChIKey is CXLNRNIUAAVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-15-6-5-11(7-14(15)21)13-10-27-20(22)18(13)12-8-16(24-2)19(26-4)17(9-12)25-3/h5-9H,10,21H2,1-4H3.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one has a molecular weight of 371.39 g/mol, XLogP of 2.77, 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)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 10022106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).