1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate

C19H20N2O4 — CID 146358742

IUPAC1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate
SMILES[H]/N=C/C(=C\C=C(/C=C)COC(=O)C(=O)OCc1ccccc1)NC=C
InChIInChI=1S/C19H20N2O4/c1-3-15(10-11-17(12-20)21-4-2)13-24-18(22)19(23)25-14-16-8-6-5-7-9-16/h3-12,20-21H,1-2,13-14H2/b15-10+,17-11+,20-12+
InChIKeyXMZAVLRXPCJILY-FJKUFMDWSA-N
MW340.38 g/mol
LogP2.65
Rot. Bonds9

About 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate

1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate (PubChem CID 146358742) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate
PubChem CID146358742
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate
SMILES[H]/N=C/C(=C\C=C(/C=C)COC(=O)C(=O)OCc1ccccc1)NC=C
InChIInChI=1S/C19H20N2O4/c1-3-15(10-11-17(12-20)21-4-2)13-24-18(22)19(23)25-14-16-8-6-5-7-9-16/h3-12,20-21H,1-2,13-14H2/b15-10+,17-11+,20-12+
InChIKeyXMZAVLRXPCJILY-FJKUFMDWSA-N
XLogP2.65
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 143213528
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
benzyl 2-methylprop-2-enoate;prop-2-enamide
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benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
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CID 88728266
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-methylprop-2-enimidate
CID 123917828
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate?
The IUPAC name of 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate (CID 146358742) is 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate.
What is the SMILES notation for 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate?
The canonical SMILES for 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate is [H]/N=C/C(=C\C=C(/C=C)COC(=O)C(=O)OCc1ccccc1)NC=C.
What is the InChIKey of 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate?
The InChIKey is XMZAVLRXPCJILY-FJKUFMDWSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-3-15(10-11-17(12-20)21-4-2)13-24-18(22)19(23)25-14-16-8-6-5-7-9-16/h3-12,20-21H,1-2,13-14H2/b15-10+,17-11+,20-12+.
What are the key properties of 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate?
1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate has a molecular weight of 340.38 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[(2E,4E)-2-ethenyl-5-(ethenylamino)-6-iminohexa-2,4-dienyl] oxalate is sourced from PubChem (CID 146358742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).