methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate

C24H30BrNO3 — CID 53244118

IUPACmethyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate
SMILESCCCCCCCCCN(C(=O)c1ccccc1)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C24H30BrNO3/c1-3-4-5-6-7-8-12-15-26(23(27)19-13-10-9-11-14-19)22-17-20(24(28)29-2)16-21(25)18-22/h9-11,13-14,16-18H,3-8,12,15H2,1-2H3
InChIKeyPCGSSPFCDZVHSN-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.63
Rot. Bonds11

About methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate

methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate (PubChem CID 53244118) has the molecular formula C24H30BrNO3 and a molecular weight of 460.41 g/mol. Its IUPAC name is methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate
PubChem CID53244118
Molecular FormulaC24H30BrNO3
Molecular Weight460.41 g/mol
Exact Mass459.14
IUPAC Namemethyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate
SMILESCCCCCCCCCN(C(=O)c1ccccc1)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C24H30BrNO3/c1-3-4-5-6-7-8-12-15-26(23(27)19-13-10-9-11-14-19)22-17-20(24(28)29-2)16-21(25)18-22/h9-11,13-14,16-18H,3-8,12,15H2,1-2H3
InChIKeyPCGSSPFCDZVHSN-UHFFFAOYSA-N
XLogP6.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-4-methoxy-N-phenylbenzamide
CID 13203872
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
methyl benzoate;pentane
CID 142510193
methyl benzoate;undecan-6-one
CID 174958584
methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
N-[2-(octanoylamino)ethyl]-N-phenylbenzamide
CID 42704591
N-decyl-4-hydroxy-N-(4-hydroxyphenyl)benzamide
CID 168861521
N-[3-(pentanoylamino)propyl]-N-phenylbenzamide
CID 42705905
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
octyl(phenyl)carbamic acid
CID 54301990

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate?
The IUPAC name of methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate (CID 53244118) is methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate.
What is the SMILES notation for methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate?
The canonical SMILES for methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate is CCCCCCCCCN(C(=O)c1ccccc1)c1cc(Br)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate?
The InChIKey is PCGSSPFCDZVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO3/c1-3-4-5-6-7-8-12-15-26(23(27)19-13-10-9-11-14-19)22-17-20(24(28)29-2)16-21(25)18-22/h9-11,13-14,16-18H,3-8,12,15H2,1-2H3.
What are the key properties of methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate?
methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate has a molecular weight of 460.41 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate is sourced from PubChem (CID 53244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).