methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate

C20H16ClNO4 — CID 86694945

IUPACmethyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H16ClNO4/c1-12-15(10-19(23)26-2)9-14-3-6-16(21)11-18(14)20(12)13-4-7-17(8-5-13)22(24)25/h3-9,11H,10H2,1-2H3
InChIKeyZXQFDFVGZXXSNQ-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.09
Rot. Bonds4

About methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate

methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate (PubChem CID 86694945) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate
PubChem CID86694945
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namemethyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H16ClNO4/c1-12-15(10-19(23)26-2)9-14-3-6-16(21)11-18(14)20(12)13-4-7-17(8-5-13)22(24)25/h3-9,11H,10H2,1-2H3
InChIKeyZXQFDFVGZXXSNQ-UHFFFAOYSA-N
XLogP5.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate (CID 86694945) is methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(Cl)cc2c(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate?
The InChIKey is ZXQFDFVGZXXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-12-15(10-19(23)26-2)9-14-3-6-16(21)11-18(14)20(12)13-4-7-17(8-5-13)22(24)25/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate?
methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate has a molecular weight of 369.80 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-3-methyl-4-(4-nitrophenyl)naphthalen-2-yl]acetate is sourced from PubChem (CID 86694945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).