methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate

C18H13NO7 — CID 169315998

IUPACmethyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C18H13NO7/c1-24-17(20)9-11-2-7-14-15(8-11)26-18(21)10-16(14)25-13-5-3-12(4-6-13)19(22)23/h2-8,10H,9H2,1H3
InChIKeySNGQKEGVCRORBJ-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate

methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate (PubChem CID 169315998) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
PubChem CID169315998
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C18H13NO7/c1-24-17(20)9-11-2-7-14-15(8-11)26-18(21)10-16(14)25-13-5-3-12(4-6-13)19(22)23/h2-8,10H,9H2,1H3
InChIKeySNGQKEGVCRORBJ-UHFFFAOYSA-N
XLogP3.21
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one
CID 169316016
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
CID 1422245
methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 711806
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
methyl 4-[3,5-dibromo-4-(4-nitrophenoxy)phenyl]butanoate
CID 71425932
methyl 3-[3,5-dibromo-2-fluoro-4-(4-nitrophenoxy)phenyl]propanoate
CID 143574007
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate?
The IUPAC name of methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate (CID 169315998) is methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate is COC(=O)Cc1ccc2c(Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate?
The InChIKey is SNGQKEGVCRORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c1-24-17(20)9-11-2-7-14-15(8-11)26-18(21)10-16(14)25-13-5-3-12(4-6-13)19(22)23/h2-8,10H,9H2,1H3.
What are the key properties of methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate?
methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate has a molecular weight of 355.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate is sourced from PubChem (CID 169315998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).