dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate

C21H16BrNO5 — CID 1354324

IUPACdimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)cc(C(=O)OC)c1
InChIInChI=1S/C21H16BrNO5/c1-27-20(25)12-9-13(21(26)28-2)11-14(10-12)23-19(24)17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11H,1-2H3,(H,23,24)
InChIKeyJQNGALMUBMZWRX-UHFFFAOYSA-N
MW442.27 g/mol
LogP4.43
Rot. Bonds4

About dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 1354324) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID1354324
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Namedimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)cc(C(=O)OC)c1
InChIInChI=1S/C21H16BrNO5/c1-27-20(25)12-9-13(21(26)28-2)11-14(10-12)23-19(24)17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11H,1-2H3,(H,23,24)
InChIKeyJQNGALMUBMZWRX-UHFFFAOYSA-N
XLogP4.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid
CID 110148269
5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 1298059
5-bromo-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 2196432
5-bromo-N-(2,5-dimethoxyphenyl)naphthalene-1-carboxamide
CID 1369979
dimethyl 5-[(2-ethylsulfanylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2210400
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
5-bromo-N-(2-hydroxy-4,5-dimethylphenyl)naphthalene-1-carboxamide
CID 3491041
5-bromo-N-(4-bromo-2-methylphenyl)naphthalene-1-carboxamide
CID 3475796
dimethyl 5-[(3-methoxynaphthalene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1378947
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
3-[(5-bromonaphthalene-1-carbonyl)amino]-4-methylbenzoic acid
CID 28668607
5-bromonaphthalene-1-carbohydrazide
CID 22115886

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate (CID 1354324) is dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is JQNGALMUBMZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-27-20(25)12-9-13(21(26)28-2)11-14(10-12)23-19(24)17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11H,1-2H3,(H,23,24).
What are the key properties of dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 442.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1354324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).