dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate

C20H25NO4 — CID 166671077

IUPACdimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate
SMILESC/C=C\C(=C/C)CN(C)c1ccc(C=C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C20H25NO4/c1-6-8-15(7-2)14-21(3)17-11-9-16(10-12-17)13-18(19(22)24-4)20(23)25-5/h6-13H,14H2,1-5H3/b8-6-,15-7+
InChIKeyWUVSDDVKVRTRTC-XXFHCLJSSA-N
MW343.42 g/mol
LogP3.37
Rot. Bonds7

About dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate

dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate (PubChem CID 166671077) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate
PubChem CID166671077
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namedimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate
SMILESC/C=C\C(=C/C)CN(C)c1ccc(C=C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C20H25NO4/c1-6-8-15(7-2)14-21(3)17-11-9-16(10-12-17)13-18(19(22)24-4)20(23)25-5/h6-13H,14H2,1-5H3/b8-6-,15-7+
InChIKeyWUVSDDVKVRTRTC-XXFHCLJSSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
dimethyl 2-[(6-methyl-3-pyridinyl)methylidene]propanedioate
CID 138963152
dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate
CID 166671068
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate (CID 166671077) is dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate is C/C=C\C(=C/C)CN(C)c1ccc(C=C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate?
The InChIKey is WUVSDDVKVRTRTC-XXFHCLJSSA-N. The full InChI is InChI=1S/C20H25NO4/c1-6-8-15(7-2)14-21(3)17-11-9-16(10-12-17)13-18(19(22)24-4)20(23)25-5/h6-13H,14H2,1-5H3/b8-6-,15-7+.
What are the key properties of dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate?
dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate has a molecular weight of 343.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[[(Z,2E)-2-ethylidenepent-3-enyl]-methylamino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 166671077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).