methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate

C20H16ClNO7 — CID 1422245

IUPACmethyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C20H16ClNO7/c1-11-14-7-16(21)18(28-10-12-3-5-13(6-4-12)22(25)26)9-17(14)29-20(24)15(11)8-19(23)27-2/h3-7,9H,8,10H2,1-2H3
InChIKeyDZHRKLNYZCXULG-UHFFFAOYSA-N
MW417.80 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate

methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate (PubChem CID 1422245) has the molecular formula C20H16ClNO7 and a molecular weight of 417.80 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
PubChem CID1422245
Molecular FormulaC20H16ClNO7
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C20H16ClNO7/c1-11-14-7-16(21)18(28-10-12-3-5-13(6-4-12)22(25)26)9-17(14)29-20(24)15(11)8-19(23)27-2/h3-7,9H,8,10H2,1-2H3
InChIKeyDZHRKLNYZCXULG-UHFFFAOYSA-N
XLogP3.96
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 53.96
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'}

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Related Compounds

methyl 2-[6-chloro-4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate
CID 907261
methyl 2-[6-chloro-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1294723
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
methyl 2-[6-chloro-7-(dimethylcarbamoyloxy)-3-[(3-nitrophenyl)methyl]-2-oxochromen-4-yl]acetate
CID 58102276
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
3,6-dichloro-7-[(4-fluorophenyl)methoxy]-4-methylchromen-2-one
CID 1346941
methyl 2-[4-methyl-7-[(5-nitro-2-pyridinyl)sulfonylamino]-2-oxochromen-3-yl]acetate
CID 86668471
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate (CID 1422245) is methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate?
The InChIKey is DZHRKLNYZCXULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO7/c1-11-14-7-16(21)18(28-10-12-3-5-13(6-4-12)22(25)26)9-17(14)29-20(24)15(11)8-19(23)27-2/h3-7,9H,8,10H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate?
methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate has a molecular weight of 417.80 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1422245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).