(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride

C33H25Cl6NO8 — CID 162265970

IUPAC(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
SMILESC#CC(=O)Cl.CCOC(=O)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/c1c[nH]c2ccccc12.O=C(Cl)/C=C/c1ccccc1
InChIInChI=1S/C11H8ClNO.C9H7ClO.C6H7ClO3.C4H2Cl2O2.C3HClO/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10;10-9(11)7-6-8-4-2-1-3-5-8;1-2-10-6(9)4-3-5(7)8;5-3(7)1-2-4(6)8;1-2-3(4)5/h1-7,13H;1-7H;3-4H,2H2,1H3;1-2H;1H/b6-5+;7-6+;4-3+;2-1+;
InChIKeyZZXDARGFLZTNNB-HPHVLXQJSA-N
MW776.28 g/mol
LogP7.74
Rot. Bonds9

About (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride

(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride (PubChem CID 162265970) has the molecular formula C33H25Cl6NO8 and a molecular weight of 776.28 g/mol. Its IUPAC name is (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride.

Molecular Properties

Compound Name(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
PubChem CID162265970
Molecular FormulaC33H25Cl6NO8
Molecular Weight776.28 g/mol
Exact Mass772.97
IUPAC Name(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride
SMILESC#CC(=O)Cl.CCOC(=O)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/c1c[nH]c2ccccc12.O=C(Cl)/C=C/c1ccccc1
InChIInChI=1S/C11H8ClNO.C9H7ClO.C6H7ClO3.C4H2Cl2O2.C3HClO/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10;10-9(11)7-6-8-4-2-1-3-5-8;1-2-10-6(9)4-3-5(7)8;5-3(7)1-2-4(6)8;1-2-3(4)5/h1-7,13H;1-7H;3-4H,2H2,1H3;1-2H;1H/b6-5+;7-6+;4-3+;2-1+;
InChIKeyZZXDARGFLZTNNB-HPHVLXQJSA-N
XLogP7.74
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.28
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[12-(1H-indol-3-yl)dodec-11-enylamino]phenyl]prop-2-enoate
CID 57106401
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
2-(1H-indol-3-yl)ethenyl 3-(1H-indol-3-yl)prop-2-enoate
CID 163135142
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
(Z)-3-(1H-indol-3-yl)-2-(3-phenylprop-2-enoylamino)-N-propylprop-2-enamide
CID 155277964
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 162466294
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride?
The IUPAC name of (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride (CID 162265970) is (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride.
What is the SMILES notation for (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride?
The canonical SMILES for (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride is C#CC(=O)Cl.CCOC(=O)/C=C/C(=O)Cl.O=C(Cl)/C=C/C(=O)Cl.O=C(Cl)/C=C/c1c[nH]c2ccccc12.O=C(Cl)/C=C/c1ccccc1.
What is the InChIKey of (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride?
The InChIKey is ZZXDARGFLZTNNB-HPHVLXQJSA-N. The full InChI is InChI=1S/C11H8ClNO.C9H7ClO.C6H7ClO3.C4H2Cl2O2.C3HClO/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10;10-9(11)7-6-8-4-2-1-3-5-8;1-2-10-6(9)4-3-5(7)8;5-3(7)1-2-4(6)8;1-2-3(4)5/h1-7,13H;1-7H;3-4H,2H2,1H3;1-2H;1H/b6-5+;7-6+;4-3+;2-1+;.
What are the key properties of (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride?
(E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride has a molecular weight of 776.28 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioyl dichloride;ethyl (E)-4-chloro-4-oxobut-2-enoate;(E)-3-(1H-indol-3-yl)prop-2-enoyl chloride;(E)-3-phenylprop-2-enoyl chloride;prop-2-ynoyl chloride is sourced from PubChem (CID 162265970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).