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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Related Compounds

2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
4'-Nitro-5-hydroxyflavone
CID 11098040
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
7-Hydroxy-4'-nitroisoflavone
CID 7454026
(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 940606
3,4-Dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 939812
7,8-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 5417895
(2E)-3-(3-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5834620
(E)-3-(4-nitrophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 9974713
(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 66573539
Methyl 5-methyl-2-[(4-nitrobenzyl)oxy]benzoate
CID 556056

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).