(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid

C20H17Cl2NO4 — CID 10386598

IUPAC(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid
SMILESCC(C)N1C(=O)/C(=C\C(=O)O)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)23-16-8-7-12(21)9-14(16)19(13-5-3-4-6-15(13)22)27-17(20(23)26)10-18(24)25/h3-11,19H,1-2H3,(H,24,25)/b17-10+
InChIKeyFRLPGIMZCOIGJH-LICLKQGHSA-N
MW406.27 g/mol
LogP4.82
Rot. Bonds3

About (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid

(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid (PubChem CID 10386598) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid
PubChem CID10386598
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid
SMILESCC(C)N1C(=O)/C(=C\C(=O)O)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)23-16-8-7-12(21)9-14(16)19(13-5-3-4-6-15(13)22)27-17(20(23)26)10-18(24)25/h3-11,19H,1-2H3,(H,24,25)/b17-10+
InChIKeyFRLPGIMZCOIGJH-LICLKQGHSA-N
XLogP4.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 101151776
ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 10862982
(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67603146
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
CID 57219566
propan-2-yl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11016285
2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
CID 57075485
benzyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11027785
2-amino-2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
CID 67604565
ethyl 3-[(3R,5S)-1-benzyl-7-chloro-5-(2-chlorophenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propanoate
CID 139908745
phenyl 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 11733969
2-[2-(4-chloro-2-methylsulfanylphenyl)-3-oxoisoindol-1-ylidene]acetic acid
CID 175047556
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid (CID 10386598) is (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid is CC(C)N1C(=O)/C(=C\C(=O)O)OC(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid?
The InChIKey is FRLPGIMZCOIGJH-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-11(2)23-16-8-7-12(21)9-14(16)19(13-5-3-4-6-15(13)22)27-17(20(23)26)10-18(24)25/h3-11,19H,1-2H3,(H,24,25)/b17-10+.
What are the key properties of (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid?
(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid has a molecular weight of 406.27 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid is sourced from PubChem (CID 10386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).