methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate

C16H18ClNO4 — CID 10936217

IUPACmethyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1N
InChIInChI=1S/C16H18ClNO4/c1-20-14-8-11-7-13(18)12(16(19)21-2)6-10(11)9-15(14)22-5-3-4-17/h6-9H,3-5,18H2,1-2H3
InChIKeyUTVKIXKLMRWFER-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate

methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate (PubChem CID 10936217) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
PubChem CID10936217
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1N
InChIInChI=1S/C16H18ClNO4/c1-20-14-8-11-7-13(18)12(16(19)21-2)6-10(11)9-15(14)22-5-3-4-17/h6-9H,3-5,18H2,1-2H3
InChIKeyUTVKIXKLMRWFER-UHFFFAOYSA-N
XLogP3.22
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate (CID 10936217) is methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate is COC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1N.
What is the InChIKey of methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate?
The InChIKey is UTVKIXKLMRWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-20-14-8-11-7-13(18)12(16(19)21-2)6-10(11)9-15(14)22-5-3-4-17/h6-9H,3-5,18H2,1-2H3.
What are the key properties of methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate?
methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 10936217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).