2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one

C18H16FNO5 — CID 89409022

IUPAC2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2F)ccc1N
InChIInChI=1S/C18H16FNO5/c1-22-12-7-5-10-15(21)14(19)16(25-17(10)18(12)24-3)9-4-6-11(20)13(8-9)23-2/h4-8H,20H2,1-3H3
InChIKeyXXOHGASOUBJGKN-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one

2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one (PubChem CID 89409022) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one
PubChem CID89409022
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2F)ccc1N
InChIInChI=1S/C18H16FNO5/c1-22-12-7-5-10-15(21)14(19)16(25-17(10)18(12)24-3)9-4-6-11(20)13(8-9)23-2/h4-8H,20H2,1-3H3
InChIKeyXXOHGASOUBJGKN-UHFFFAOYSA-N
XLogP3.21
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one?
The IUPAC name of 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one (CID 89409022) is 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one.
What is the SMILES notation for 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one?
The canonical SMILES for 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one is COc1cc(-c2oc3c(OC)c(OC)ccc3c(=O)c2F)ccc1N.
What is the InChIKey of 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one?
The InChIKey is XXOHGASOUBJGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-22-12-7-5-10-15(21)14(19)16(25-17(10)18(12)24-3)9-4-6-11(20)13(8-9)23-2/h4-8H,20H2,1-3H3.
What are the key properties of 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one?
2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one has a molecular weight of 345.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one is sourced from PubChem (CID 89409022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).