(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)

C29H42N2O4 — CID 10552820

IUPAC(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)
SMILESC/C(=C\C(=O)[O-])c1ccc(Cc2ccc(/C(C)=C/C(=O)[O-])cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C21H20O4.2C4H12N/c1-14(11-20(22)23)18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)15(2)12-21(24)25;2*1-5(2,3)4/h3-12H,13H2,1-2H3,(H,22,23)(H,24,25);2*1-4H3/q;2*+1/p-2/b14-11+,15-12+;;
InChIKeyLDGLIRQASBWELR-FDZRARIRSA-L
MW482.67 g/mol
LogP2.23
Rot. Bonds6

About (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)

(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) (PubChem CID 10552820) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium).

Molecular Properties

Compound Name(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)
PubChem CID10552820
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)
SMILESC/C(=C\C(=O)[O-])c1ccc(Cc2ccc(/C(C)=C/C(=O)[O-])cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C21H20O4.2C4H12N/c1-14(11-20(22)23)18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)15(2)12-21(24)25;2*1-5(2,3)4/h3-12H,13H2,1-2H3,(H,22,23)(H,24,25);2*1-4H3/q;2*+1/p-2/b14-11+,15-12+;;
InChIKeyLDGLIRQASBWELR-FDZRARIRSA-L
XLogP2.23
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) with MolForge

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Related Compounds

3-phenylbut-2-enoate
CID 6995278
(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
CID 152758125
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
(Z)-3-[2-(bromomethyl)phenyl]but-2-enoate
CID 23371310
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
(E)-2,2-dimethyl-5-(4-pentylphenyl)hex-4-en-3-one
CID 59409740

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)?
The IUPAC name of (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) (CID 10552820) is (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium).
What is the SMILES notation for (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)?
The canonical SMILES for (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) is C/C(=C\C(=O)[O-])c1ccc(Cc2ccc(/C(C)=C/C(=O)[O-])cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.
What is the InChIKey of (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)?
The InChIKey is LDGLIRQASBWELR-FDZRARIRSA-L. The full InChI is InChI=1S/C21H20O4.2C4H12N/c1-14(11-20(22)23)18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)15(2)12-21(24)25;2*1-5(2,3)4/h3-12H,13H2,1-2H3,(H,22,23)(H,24,25);2*1-4H3/q;2*+1/p-2/b14-11+,15-12+;;.
What are the key properties of (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium)?
(E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) has a molecular weight of 482.67 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(E)-1-carboxylatoprop-1-en-2-yl]phenyl]methyl]phenyl]but-2-enoate;bis(tetramethylazanium) is sourced from PubChem (CID 10552820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).