ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate

C21H19NO4 — CID 43845020

IUPACethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=Cc3cc(C)ccc3OC=C2)c1
InChIInChI=1S/C21H19NO4/c1-3-25-21(24)16-5-4-6-18(13-16)22-20(23)15-9-10-26-19-8-7-14(2)11-17(19)12-15/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyVTVVRCIOYBWEDE-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.10
Rot. Bonds4

About ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate

ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate (PubChem CID 43845020) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate
PubChem CID43845020
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2=Cc3cc(C)ccc3OC=C2)c1
InChIInChI=1S/C21H19NO4/c1-3-25-21(24)16-5-4-6-18(13-16)22-20(23)15-9-10-26-19-8-7-14(2)11-17(19)12-15/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyVTVVRCIOYBWEDE-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate
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ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
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ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate (CID 43845020) is ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2=Cc3cc(C)ccc3OC=C2)c1.
What is the InChIKey of ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate?
The InChIKey is VTVVRCIOYBWEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-25-21(24)16-5-4-6-18(13-16)22-20(23)15-9-10-26-19-8-7-14(2)11-17(19)12-15/h4-13H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate?
ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 43845020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).