4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one

C18H17NO5 — CID 563994

IUPAC4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(OCc3ccccc3)c([N+](=O)[O-])c21
InChIInChI=1S/C18H17NO5/c1-18(2)10-15(20)24-13-8-9-14(17(16(13)18)19(21)22)23-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3
InChIKeyRYYJCSGMNIDYEH-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.76
Rot. Bonds4

About 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one

4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one (PubChem CID 563994) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one.

Molecular Properties

Compound Name4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one
PubChem CID563994
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one
SMILESCC1(C)CC(=O)Oc2ccc(OCc3ccccc3)c([N+](=O)[O-])c21
InChIInChI=1S/C18H17NO5/c1-18(2)10-15(20)24-13-8-9-14(17(16(13)18)19(21)22)23-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3
InChIKeyRYYJCSGMNIDYEH-UHFFFAOYSA-N
XLogP3.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one?
The IUPAC name of 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one (CID 563994) is 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one.
What is the SMILES notation for 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one?
The canonical SMILES for 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one is CC1(C)CC(=O)Oc2ccc(OCc3ccccc3)c([N+](=O)[O-])c21.
What is the InChIKey of 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one?
The InChIKey is RYYJCSGMNIDYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-18(2)10-15(20)24-13-8-9-14(17(16(13)18)19(21)22)23-11-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one?
4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one has a molecular weight of 327.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-nitro-6-phenylmethoxy-3H-chromen-2-one is sourced from PubChem (CID 563994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).