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

C18H15NO5 — CID 939812

IUPAC3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C18H15NO5/c1-11-12(2)18(20)24-17-9-15(7-8-16(11)17)23-10-13-3-5-14(6-4-13)19(21)22/h3-9H,10H2,1-2H3
InChIKeyBPAHELUFQXKRPY-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.90
Rot. Bonds4

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

3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (PubChem CID 939812) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
PubChem CID939812
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C18H15NO5/c1-11-12(2)18(20)24-17-9-15(7-8-16(11)17)23-10-13-3-5-14(6-4-13)19(21)22/h3-9H,10H2,1-2H3
InChIKeyBPAHELUFQXKRPY-UHFFFAOYSA-N
XLogP3.90
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]-2H-chromen-2-one
CID 54688504
4-Methyl-7-(4-nitro-2-(trifluoromethyl)phenoxy)-2H-chromen-2-one
CID 1323001
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293
(3,4-Dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
8-Methoxy-3-(4-nitro-benzyl)-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10570898
4-Methyl-3-(3-nitrobenzyl)-2-oxo-2h-chromen-7-yl dimethylcarbamate
CID 59139251
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
Methyl 5-methyl-2-[(4-nitrobenzyl)oxy]benzoate
CID 556056
7-hydroxy-3-(4-nitrobenzoyl)-2H-chromen-2-one
CID 24762091
(4-Nitrophenyl)methyl 2-oxochromene-3-carboxylate
CID 671626

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one (CID 939812) is 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
The InChIKey is BPAHELUFQXKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11-12(2)18(20)24-17-9-15(7-8-16(11)17)23-10-13-3-5-14(6-4-13)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one?
3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 939812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).