methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate

C22H20ClNO7 — CID 20896635

IUPACmethyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1
InChIInChI=1S/C22H20ClNO7/c1-27-17-10-15(22(26)30-4)16(11-18(17)28-2)24-21(25)12-5-6-31-20-13(7-12)8-14(23)9-19(20)29-3/h5-11H,1-4H3,(H,24,25)
InChIKeyYOFXDPLFJALTET-UHFFFAOYSA-N
MW445.86 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate (PubChem CID 20896635) has the molecular formula C22H20ClNO7 and a molecular weight of 445.86 g/mol. Its IUPAC name is methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate
PubChem CID20896635
Molecular FormulaC22H20ClNO7
Molecular Weight445.86 g/mol
Exact Mass445.09
IUPAC Namemethyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1
InChIInChI=1S/C22H20ClNO7/c1-27-17-10-15(22(26)30-4)16(11-18(17)28-2)24-21(25)12-5-6-31-20-13(7-12)8-14(23)9-19(20)29-3/h5-11H,1-4H3,(H,24,25)
InChIKeyYOFXDPLFJALTET-UHFFFAOYSA-N
XLogP4.08
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate (CID 20896635) is methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1=Cc2cc(Cl)cc(OC)c2OC=C1.
What is the InChIKey of methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is YOFXDPLFJALTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO7/c1-27-17-10-15(22(26)30-4)16(11-18(17)28-2)24-21(25)12-5-6-31-20-13(7-12)8-14(23)9-19(20)29-3/h5-11H,1-4H3,(H,24,25).
What are the key properties of methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 445.86 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 20896635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).