ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

C29H29Cl2NO7 — CID 68916406

IUPACethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(Cl)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C29H29Cl2NO7/c1-5-38-26(33)15-25-29(34)32(16-17-9-11-19(35-2)14-24(17)36-3)23-12-10-18(30)13-21(23)27(39-25)20-7-6-8-22(31)28(20)37-4/h6-14,25,27H,5,15-16H2,1-4H3
InChIKeyMZWKPRGTXFPFRG-UHFFFAOYSA-N
MW574.46 g/mol
LogP5.99
Rot. Bonds9

About ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68916406) has the molecular formula C29H29Cl2NO7 and a molecular weight of 574.46 g/mol. Its IUPAC name is ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
PubChem CID68916406
Molecular FormulaC29H29Cl2NO7
Molecular Weight574.46 g/mol
Exact Mass573.13
IUPAC Nameethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
SMILESCCOC(=O)CC1OC(c2cccc(Cl)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O
InChIInChI=1S/C29H29Cl2NO7/c1-5-38-26(33)15-25-29(34)32(16-17-9-11-19(35-2)14-24(17)36-3)23-12-10-18(30)13-21(23)27(39-25)20-7-6-8-22(31)28(20)37-4/h6-14,25,27H,5,15-16H2,1-4H3
InChIKeyMZWKPRGTXFPFRG-UHFFFAOYSA-N
XLogP5.99
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-4,1-benzoxazepin-3-yl]acetate
CID 87623031
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
ethyl 6-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-5-oxohexanoate
CID 68921465
ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-7-cyano-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 70993458
2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919582
2-[(3S,5R)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920556
ethyl 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-(3-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68987930
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920895
2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68920889
ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate
CID 68922638
2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 68987076
ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68919100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 68916406) is ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)CC1OC(c2cccc(Cl)c2OC)c2cc(Cl)ccc2N(Cc2ccc(OC)cc2OC)C1=O.
What is the InChIKey of ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
The InChIKey is MZWKPRGTXFPFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2NO7/c1-5-38-26(33)15-25-29(34)32(16-17-9-11-19(35-2)14-24(17)36-3)23-12-10-18(30)13-21(23)27(39-25)20-7-6-8-22(31)28(20)37-4/h6-14,25,27H,5,15-16H2,1-4H3.
What are the key properties of ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 574.46 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68916406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).