methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate

C20H16BrNO4 — CID 1258829

IUPACmethyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1
InChIInChI=1S/C20H16BrNO4/c1-25-18-16(11-13-5-3-4-6-15(13)17(18)21)19(23)22-14-9-7-12(8-10-14)20(24)26-2/h3-11H,1-2H3,(H,22,23)
InChIKeyZIUPZGVTGVIVEB-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.65
Rot. Bonds4

About methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate

methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate (PubChem CID 1258829) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
PubChem CID1258829
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Namemethyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1
InChIInChI=1S/C20H16BrNO4/c1-25-18-16(11-13-5-3-4-6-15(13)17(18)21)19(23)22-14-9-7-12(8-10-14)20(24)26-2/h3-11H,1-2H3,(H,22,23)
InChIKeyZIUPZGVTGVIVEB-UHFFFAOYSA-N
XLogP4.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(9H-fluoren-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 17111494
4-bromo-3-methoxy-N-(2-methyl-1,3-dioxoisoindol-5-yl)naphthalene-2-carboxamide
CID 2237139
3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-4-methoxybenzoic acid
CID 28668842
4-bromo-3-methoxy-N-(2,4,5-trichlorophenyl)naphthalene-2-carboxamide
CID 17111249
4-bromo-N-(5-bromo-2-pyridinyl)-3-methoxynaphthalene-2-carboxamide
CID 3654451
4-bromo-N-(2,4-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 2235743
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
4-bromo-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17116883
4-bromo-3-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116899
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-2-methoxyphenyl]furan-2-carboxamide
CID 17117544

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate (CID 1258829) is methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1.
What is the InChIKey of methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
The InChIKey is ZIUPZGVTGVIVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-25-18-16(11-13-5-3-4-6-15(13)17(18)21)19(23)22-14-9-7-12(8-10-14)20(24)26-2/h3-11H,1-2H3,(H,22,23).
What are the key properties of methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate?
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate has a molecular weight of 414.26 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 1258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).