ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate

C20H21NO6 — CID 50812484

IUPACethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(cc2OC)OCCCO3)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-20(23)13-5-7-14(8-6-13)21-19(22)15-11-17-18(12-16(15)24-2)27-10-4-9-26-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22)
InChIKeyULUZTPPTBJGBOD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate

ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate (PubChem CID 50812484) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
PubChem CID50812484
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nameethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(cc2OC)OCCCO3)cc1
InChIInChI=1S/C20H21NO6/c1-3-25-20(23)13-5-7-14(8-6-13)21-19(22)15-11-17-18(12-16(15)24-2)27-10-4-9-26-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22)
InChIKeyULUZTPPTBJGBOD-UHFFFAOYSA-N
XLogP3.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate with MolForge

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Related Compounds

7-methoxy-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812399
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147
ethyl 4-[(2-methoxy-5-sulfamoylbenzoyl)amino]benzoate
CID 4851180
N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812434
propyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 2292301
ethyl 4-[(3-ethoxy-4-methoxybenzoyl)amino]benzoate
CID 2988460
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]benzoate
CID 26253075
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate (CID 50812484) is ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3c(cc2OC)OCCCO3)cc1.
What is the InChIKey of ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate?
The InChIKey is ULUZTPPTBJGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-25-20(23)13-5-7-14(8-6-13)21-19(22)15-11-17-18(12-16(15)24-2)27-10-4-9-26-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate?
ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]benzoate is sourced from PubChem (CID 50812484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).