3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one

C20H19NO8 — CID 11850777

IUPAC3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO8/c1-25-15-6-5-11(7-14(15)21(23)24)13-10-29-20(22)18(13)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9H,10H2,1-4H3
InChIKeyXWHAWFFYARBMRS-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.10
Rot. Bonds7

About 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one

3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (PubChem CID 11850777) has the molecular formula C20H19NO8 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
PubChem CID11850777
Molecular FormulaC20H19NO8
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
SMILESCOc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO8/c1-25-15-6-5-11(7-14(15)21(23)24)13-10-29-20(22)18(13)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9H,10H2,1-4H3
InChIKeyXWHAWFFYARBMRS-UHFFFAOYSA-N
XLogP3.10
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one (CID 11850777) is 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one is COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)OC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
The InChIKey is XWHAWFFYARBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO8/c1-25-15-6-5-11(7-14(15)21(23)24)13-10-29-20(22)18(13)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9H,10H2,1-4H3.
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one?
3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one has a molecular weight of 401.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one is sourced from PubChem (CID 11850777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).