(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal

C22H22ClNO5 — CID 162131416

IUPAC(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal
SMILESO=C/C(=C/C=C/COc1cccc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O)CCl
InChIInChI=1S/C22H22ClNO5/c23-12-15(14-25)5-1-2-10-29-21-9-4-7-17-18(21)13-24(22(17)28)19-8-3-6-16(26)11-20(19)27/h1-2,4-5,7,9,14,19H,3,6,8,10-13H2/b2-1+,15-5+/t19-/m0/s1
InChIKeyDBSPGFCJVBNWMD-NCULEIJDSA-N
MW415.87 g/mol
LogP3.02
Rot. Bonds7

About (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal

(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal (PubChem CID 162131416) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal
PubChem CID162131416
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal
SMILESO=C/C(=C/C=C/COc1cccc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O)CCl
InChIInChI=1S/C22H22ClNO5/c23-12-15(14-25)5-1-2-10-29-21-9-4-7-17-18(21)13-24(22(17)28)19-8-3-6-16(26)11-20(19)27/h1-2,4-5,7,9,14,19H,3,6,8,10-13H2/b2-1+,15-5+/t19-/m0/s1
InChIKeyDBSPGFCJVBNWMD-NCULEIJDSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(7-cyclopropyl-3-oxo-1H-isoindol-2-yl)cycloheptane-1,3-dione
CID 161390148
4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388902
4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388980
(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid
CID 160501242
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983
2-(4-methylidene-2-oxocyclohexyl)-4-phenylmethoxy-3H-isoindol-1-one
CID 147611609

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal?
The IUPAC name of (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal (CID 162131416) is (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal.
What is the SMILES notation for (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal?
The canonical SMILES for (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal is O=C/C(=C/C=C/COc1cccc2c1CN([C@H]1CCCC(=O)CC1=O)C2=O)CCl.
What is the InChIKey of (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal?
The InChIKey is DBSPGFCJVBNWMD-NCULEIJDSA-N. The full InChI is InChI=1S/C22H22ClNO5/c23-12-15(14-25)5-1-2-10-29-21-9-4-7-17-18(21)13-24(22(17)28)19-8-3-6-16(26)11-20(19)27/h1-2,4-5,7,9,14,19H,3,6,8,10-13H2/b2-1+,15-5+/t19-/m0/s1.
What are the key properties of (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal?
(2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal has a molecular weight of 415.87 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(chloromethyl)-6-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxy]hexa-2,4-dienal is sourced from PubChem (CID 162131416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).