7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one

C18H15NO5 — CID 7816839

IUPAC7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
SMILESCCc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C18H15NO5/c1-2-12-3-8-16-13(10-18(20)24-17(16)9-12)11-23-15-6-4-14(5-7-15)19(21)22/h3-10H,2,11H2,1H3
InChIKeyVLWYVKSJRDOTPG-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.84
Rot. Bonds5

About 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one

7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one (PubChem CID 7816839) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
PubChem CID7816839
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
SMILESCCc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C18H15NO5/c1-2-12-3-8-16-13(10-18(20)24-17(16)9-12)11-23-15-6-4-14(5-7-15)19(21)22/h3-10H,2,11H2,1H3
InChIKeyVLWYVKSJRDOTPG-UHFFFAOYSA-N
XLogP3.84
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.84
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-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757377
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
CID 169315998
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one (CID 7816839) is 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one is CCc1ccc2c(COc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
The InChIKey is VLWYVKSJRDOTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-2-12-3-8-16-13(10-18(20)24-17(16)9-12)11-23-15-6-4-14(5-7-15)19(21)22/h3-10H,2,11H2,1H3.
What are the key properties of 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one?
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one is sourced from PubChem (CID 7816839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).