benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate

C18H22N2O5 — CID 135446187

IUPACbenzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(=C/N(C)C)/N=C/C(C(=O)OCc1ccccc1)=C(\C)O
InChIInChI=1S/C18H22N2O5/c1-13(21)15(10-19-16(11-20(2)3)18(23)24-4)17(22)25-12-14-8-6-5-7-9-14/h5-11,21H,12H2,1-4H3/b15-13-,16-11-,19-10+
InChIKeyYNWQXWJGJNINLE-NZSASUHASA-N
MW346.38 g/mol
LogP2.21
Rot. Bonds7

About benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate

benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135446187) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135446187
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namebenzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCOC(=O)C(=C/N(C)C)/N=C/C(C(=O)OCc1ccccc1)=C(\C)O
InChIInChI=1S/C18H22N2O5/c1-13(21)15(10-19-16(11-20(2)3)18(23)24-4)17(22)25-12-14-8-6-5-7-9-14/h5-11,21H,12H2,1-4H3/b15-13-,16-11-,19-10+
InChIKeyYNWQXWJGJNINLE-NZSASUHASA-N
XLogP2.21
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
CID 12681085
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 3-(dimethylamino)-2-(dimethylaminomethylideneamino)prop-2-enoate
CID 86674845
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate (CID 135446187) is benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate is COC(=O)C(=C/N(C)C)/N=C/C(C(=O)OCc1ccccc1)=C(\C)O.
What is the InChIKey of benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is YNWQXWJGJNINLE-NZSASUHASA-N. The full InChI is InChI=1S/C18H22N2O5/c1-13(21)15(10-19-16(11-20(2)3)18(23)24-4)17(22)25-12-14-8-6-5-7-9-14/h5-11,21H,12H2,1-4H3/b15-13-,16-11-,19-10+.
What are the key properties of benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate?
benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-[[(Z)-1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135446187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).