2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one

C18H17NO5 — CID 2728601

IUPAC2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1
InChIInChI=1S/C18H17NO5/c1-18(2)10-16(20)15-8-7-14(9-17(15)24-18)23-11-12-3-5-13(6-4-12)19(21)22/h3-9H,10-11H2,1-2H3
InChIKeyUPBSCCVUJWHWSI-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.92
Rot. Bonds4

About 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one

2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one (PubChem CID 2728601) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one
PubChem CID2728601
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1
InChIInChI=1S/C18H17NO5/c1-18(2)10-16(20)15-8-7-14(9-17(15)24-18)23-11-12-3-5-13(6-4-12)19(21)22/h3-9H,10-11H2,1-2H3
InChIKeyUPBSCCVUJWHWSI-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one (CID 2728601) is 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1.
What is the InChIKey of 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one?
The InChIKey is UPBSCCVUJWHWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-18(2)10-16(20)15-8-7-14(9-17(15)24-18)23-11-12-3-5-13(6-4-12)19(21)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one?
2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one has a molecular weight of 327.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[(4-nitrophenyl)methoxy]-3H-chromen-4-one is sourced from PubChem (CID 2728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).