methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate

C21H19NO5 — CID 139617435

IUPACmethyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1c([N+](=O)[O-])cc(C)c(OC)c1C
InChIInChI=1S/C21H19NO5/c1-12-11-17(22(24)25)18(13(2)20(12)26-3)19-15-8-6-5-7-14(15)9-10-16(19)21(23)27-4/h5-11H,1-4H3
InChIKeyCRHXLMVICISWBP-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.83
Rot. Bonds4

About methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate

methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate (PubChem CID 139617435) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate
PubChem CID139617435
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccccc2c1-c1c([N+](=O)[O-])cc(C)c(OC)c1C
InChIInChI=1S/C21H19NO5/c1-12-11-17(22(24)25)18(13(2)20(12)26-3)19-15-8-6-5-7-14(15)9-10-16(19)21(23)27-4/h5-11H,1-4H3
InChIKeyCRHXLMVICISWBP-UHFFFAOYSA-N
XLogP4.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 1-(6-hydroxy-3-methoxy-2,4-dimethylphenyl)naphthalene-2-carboxylate
CID 134941672
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
1-methoxy-2-nitronaphthalene
CID 10899709
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
methyl 2-(4-nitronaphthalen-2-yl)benzoate
CID 67565279
methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate
CID 169335441
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 3-nitro-5,7,12,14-tetraphenylpentacene-2-carboxylate
CID 135025171
methyl 3-nitro-5,6,7,8-tetraphenylnaphthalene-2-carboxylate
CID 135024818
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate (CID 139617435) is methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate is COC(=O)c1ccc2ccccc2c1-c1c([N+](=O)[O-])cc(C)c(OC)c1C.
What is the InChIKey of methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate?
The InChIKey is CRHXLMVICISWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-11-17(22(24)25)18(13(2)20(12)26-3)19-15-8-6-5-7-14(15)9-10-16(19)21(23)27-4/h5-11H,1-4H3.
What are the key properties of methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate?
methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-2,4-dimethyl-6-nitrophenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 139617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).