butyl 4-[(4-iodobenzoyl)amino]benzoate

C18H18INO3 — CID 2164958

IUPACbutyl 4-[(4-iodobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H18INO3/c1-2-3-12-23-18(22)14-6-10-16(11-7-14)20-17(21)13-4-8-15(19)9-5-13/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyCMIXIPBUGJHIRK-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.50
Rot. Bonds6

About butyl 4-[(4-iodobenzoyl)amino]benzoate

butyl 4-[(4-iodobenzoyl)amino]benzoate (PubChem CID 2164958) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is butyl 4-[(4-iodobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-iodobenzoyl)amino]benzoate
PubChem CID2164958
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Namebutyl 4-[(4-iodobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H18INO3/c1-2-3-12-23-18(22)14-6-10-16(11-7-14)20-17(21)13-4-8-15(19)9-5-13/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyCMIXIPBUGJHIRK-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
hexadecyl 4-iodobenzoate
CID 68623259
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
5-[(4-butoxycarbonylbenzoyl)amino]-2-hydroxybenzoic acid
CID 152557915
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-iodobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(4-iodobenzoyl)amino]benzoate (CID 2164958) is butyl 4-[(4-iodobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-iodobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-iodobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of butyl 4-[(4-iodobenzoyl)amino]benzoate?
The InChIKey is CMIXIPBUGJHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3/c1-2-3-12-23-18(22)14-6-10-16(11-7-14)20-17(21)13-4-8-15(19)9-5-13/h4-11H,2-3,12H2,1H3,(H,20,21).
What are the key properties of butyl 4-[(4-iodobenzoyl)amino]benzoate?
butyl 4-[(4-iodobenzoyl)amino]benzoate has a molecular weight of 423.25 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-iodobenzoyl)amino]benzoate is sourced from PubChem (CID 2164958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).