7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one

C18H15NO5 — CID 3538080

IUPAC7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1C
InChIInChI=1S/C18H15NO5/c1-11-3-8-16-13(9-17(20)24-18(16)12(11)2)10-23-15-6-4-14(5-7-15)19(21)22/h3-9H,10H2,1-2H3
InChIKeyKVLLSJNFDBZMST-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.90
Rot. Bonds4

About 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one

7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one (PubChem CID 3538080) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
PubChem CID3538080
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1C
InChIInChI=1S/C18H15NO5/c1-11-3-8-16-13(9-17(20)24-18(16)12(11)2)10-23-15-6-4-14(5-7-15)19(21)22/h3-9H,10H2,1-2H3
InChIKeyKVLLSJNFDBZMST-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

7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2547536
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one (CID 3538080) is 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one is Cc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The InChIKey is KVLLSJNFDBZMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11-3-8-16-13(9-17(20)24-18(16)12(11)2)10-23-15-6-4-14(5-7-15)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]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 7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 3538080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).