butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate

C18H17BrClNO3 — CID 44577326

IUPACbutyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
SMILESCCCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1Br
InChIInChI=1S/C18H17BrClNO3/c1-2-3-10-24-18(23)14-9-8-12(20)11-16(14)21-17(22)13-6-4-5-7-15(13)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyLOSCXUOYTQBOHA-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.31
Rot. Bonds6

About butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate

butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate (PubChem CID 44577326) has the molecular formula C18H17BrClNO3 and a molecular weight of 410.70 g/mol. Its IUPAC name is butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namebutyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
PubChem CID44577326
Molecular FormulaC18H17BrClNO3
Molecular Weight410.70 g/mol
Exact Mass409.01
IUPAC Namebutyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate
SMILESCCCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1Br
InChIInChI=1S/C18H17BrClNO3/c1-2-3-10-24-18(23)14-9-8-12(20)11-16(14)21-17(22)13-6-4-5-7-15(13)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyLOSCXUOYTQBOHA-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate?
The IUPAC name of butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate (CID 44577326) is butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate.
What is the SMILES notation for butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate?
The canonical SMILES for butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate is CCCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1Br.
What is the InChIKey of butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate?
The InChIKey is LOSCXUOYTQBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO3/c1-2-3-10-24-18(23)14-9-8-12(20)11-16(14)21-17(22)13-6-4-5-7-15(13)19/h4-9,11H,2-3,10H2,1H3,(H,21,22).
What are the key properties of butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate?
butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate has a molecular weight of 410.70 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-bromobenzoyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 44577326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).