butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate

C23H22ClNO5 — CID 20896655

IUPACbutyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1
InChIInChI=1S/C23H22ClNO5/c1-3-4-10-30-23(27)15-5-7-19(8-6-15)25-22(26)16-9-11-29-21-17(12-16)13-18(24)14-20(21)28-2/h5-9,11-14H,3-4,10H2,1-2H3,(H,25,26)
InChIKeyFJIILBYSWYAPNC-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.23
Rot. Bonds7

About butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate

butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate (PubChem CID 20896655) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
PubChem CID20896655
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Namebutyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1
InChIInChI=1S/C23H22ClNO5/c1-3-4-10-30-23(27)15-5-7-19(8-6-15)25-22(26)16-9-11-29-21-17(12-16)13-18(24)14-20(21)28-2/h5-9,11-14H,3-4,10H2,1-2H3,(H,25,26)
InChIKeyFJIILBYSWYAPNC-UHFFFAOYSA-N
XLogP5.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
CID 20896629
7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide
CID 20896614
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate
CID 24590767
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
CID 19171011
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
hexyl 4-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]benzoate
CID 2789416
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate (CID 20896655) is butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1.
What is the InChIKey of butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The InChIKey is FJIILBYSWYAPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-3-4-10-30-23(27)15-5-7-19(8-6-15)25-22(26)16-9-11-29-21-17(12-16)13-18(24)14-20(21)28-2/h5-9,11-14H,3-4,10H2,1-2H3,(H,25,26).
What are the key properties of butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate has a molecular weight of 427.88 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20896655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).