4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one

C19H17NO7 — CID 54686040

IUPAC4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one
SMILESCc1ccccc1OCCCOc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C19H17NO7/c1-12-5-2-3-6-15(12)26-10-4-9-25-13-7-8-14-16(11-13)27-19(22)17(18(14)21)20(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3
InChIKeyOMFPDVLEQWKJEL-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.56
Rot. Bonds7

About 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one

4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one (PubChem CID 54686040) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one
PubChem CID54686040
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one
SMILESCc1ccccc1OCCCOc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1
InChIInChI=1S/C19H17NO7/c1-12-5-2-3-6-15(12)26-10-4-9-25-13-7-8-14-16(11-13)27-19(22)17(18(14)21)20(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3
InChIKeyOMFPDVLEQWKJEL-UHFFFAOYSA-N
XLogP3.56
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one?
The IUPAC name of 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one (CID 54686040) is 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one.
What is the SMILES notation for 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one?
The canonical SMILES for 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one is Cc1ccccc1OCCCOc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one?
The InChIKey is OMFPDVLEQWKJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7/c1-12-5-2-3-6-15(12)26-10-4-9-25-13-7-8-14-16(11-13)27-19(22)17(18(14)21)20(23)24/h2-3,5-8,11,21H,4,9-10H2,1H3.
What are the key properties of 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one?
4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one has a molecular weight of 371.35 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one is sourced from PubChem (CID 54686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).