4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one

C24H17NO7 — CID 2207197

IUPAC4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1
InChIInChI=1S/C24H17NO7/c1-30-18-7-5-15(6-8-18)21-13-24(27)32-23-12-19(9-10-20(21)23)31-14-22(26)16-3-2-4-17(11-16)25(28)29/h2-13H,14H2,1H3
InChIKeyZERHAWUHUUBVOK-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.64
Rot. Bonds7

About 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one

4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one (PubChem CID 2207197) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
PubChem CID2207197
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Name4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1
InChIInChI=1S/C24H17NO7/c1-30-18-7-5-15(6-8-18)21-13-24(27)32-23-12-19(9-10-20(21)23)31-14-22(26)16-3-2-4-17(11-16)25(28)29/h2-13H,14H2,1H3
InChIKeyZERHAWUHUUBVOK-UHFFFAOYSA-N
XLogP4.64
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one (CID 2207197) is 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one is COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
The InChIKey is ZERHAWUHUUBVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c1-30-18-7-5-15(6-8-18)21-13-24(27)32-23-12-19(9-10-20(21)23)31-14-22(26)16-3-2-4-17(11-16)25(28)29/h2-13H,14H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one?
4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one has a molecular weight of 431.40 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 2207197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).