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

C21H18ClNO5 — CID 20896629

IUPACethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1
InChIInChI=1S/C21H18ClNO5/c1-3-27-21(25)13-4-6-17(7-5-13)23-20(24)14-8-9-28-19-15(10-14)11-16(22)12-18(19)26-2/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyGNBSKVYCFOCANT-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.45
Rot. Bonds5

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

ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate (PubChem CID 20896629) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
PubChem CID20896629
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Nameethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1
InChIInChI=1S/C21H18ClNO5/c1-3-27-21(25)13-4-6-17(7-5-13)23-20(24)14-8-9-28-19-15(10-14)11-16(22)12-18(19)26-2/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyGNBSKVYCFOCANT-UHFFFAOYSA-N
XLogP4.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate (CID 20896629) is ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=Cc3cc(Cl)cc(OC)c3OC=C2)cc1.
What is the InChIKey of ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
The InChIKey is GNBSKVYCFOCANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-3-27-21(25)13-4-6-17(7-5-13)23-20(24)14-8-9-28-19-15(10-14)11-16(22)12-18(19)26-2/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate?
ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20896629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).