ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane

C37H36N2O6 — CID 161450069

IUPACethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane
SMILESC.CCOC(=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1.O=C1CC(c2ccccc2O)=Nc2ccccc2C1
InChIInChI=1S/C20H19NO4.C16H13NO2.CH4/c1-2-24-20(23)13-25-19-10-6-4-8-16(19)18-12-15(22)11-14-7-3-5-9-17(14)21-18;18-12-9-11-5-1-3-7-14(11)17-15(10-12)13-6-2-4-8-16(13)19;/h3-10H,2,11-13H2,1H3;1-8,19H,9-10H2;1H4
InChIKeyWAKLFZDQDVTQBD-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.93
Rot. Bonds6

About ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane

ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane (PubChem CID 161450069) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane.

Molecular Properties

Compound Nameethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane
PubChem CID161450069
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Nameethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane
SMILESC.CCOC(=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1.O=C1CC(c2ccccc2O)=Nc2ccccc2C1
InChIInChI=1S/C20H19NO4.C16H13NO2.CH4/c1-2-24-20(23)13-25-19-10-6-4-8-16(19)18-12-15(22)11-14-7-3-5-9-17(14)21-18;18-12-9-11-5-1-3-7-14(11)17-15(10-12)13-6-2-4-8-16(13)19;/h3-10H,2,11-13H2,1H3;1-8,19H,9-10H2;1H4
InChIKeyWAKLFZDQDVTQBD-UHFFFAOYSA-N
XLogP6.93
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane with MolForge

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Related Compounds

ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate
CID 158468620
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158401279
ethyl 2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]acetate;hydrobromide
CID 56832420
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-[(3R)-2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
CID 7470947
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
ethyl 2-[2-(1,3-dioxan-2-yl)phenoxy]acetate
CID 137346136
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
ethyl 2-[2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]acetate
CID 19874452
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
ethyl 2-[2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]acetate
CID 139087208
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane?
The IUPAC name of ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane (CID 161450069) is ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane.
What is the SMILES notation for ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane?
The canonical SMILES for ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane is C.CCOC(=O)COc1ccccc1C1=Nc2ccccc2CC(=O)C1.O=C1CC(c2ccccc2O)=Nc2ccccc2C1.
What is the InChIKey of ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane?
The InChIKey is WAKLFZDQDVTQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4.C16H13NO2.CH4/c1-2-24-20(23)13-25-19-10-6-4-8-16(19)18-12-15(22)11-14-7-3-5-9-17(14)21-18;18-12-9-11-5-1-3-7-14(11)17-15(10-12)13-6-2-4-8-16(13)19;/h3-10H,2,11-13H2,1H3;1-8,19H,9-10H2;1H4.
What are the key properties of ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane?
ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane has a molecular weight of 604.70 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-oxo-3,5-dihydro-1-benzazepin-2-yl)phenoxy]acetate;2-(2-hydroxyphenyl)-3,5-dihydro-1-benzazepin-4-one;methane is sourced from PubChem (CID 161450069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).