diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate

C17H21ClO4 — CID 10687468

IUPACdiethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C17H21ClO4/c1-4-21-16(19)15(17(20)22-5-2)12(3)14(18)11-13-9-7-6-8-10-13/h6-12,15H,4-5H2,1-3H3/b14-11-
InChIKeyYUCNSXSFHWBVEQ-KAMYIIQDSA-N
MW324.80 g/mol
LogP3.64
Rot. Bonds7

About diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate

diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate (PubChem CID 10687468) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
PubChem CID10687468
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Namediethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)/C(Cl)=C/c1ccccc1
InChIInChI=1S/C17H21ClO4/c1-4-21-16(19)15(17(20)22-5-2)12(3)14(18)11-13-9-7-6-8-10-13/h6-12,15H,4-5H2,1-3H3/b14-11-
InChIKeyYUCNSXSFHWBVEQ-KAMYIIQDSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
CID 54393496
ethyl 2-methylbutanoate;styrene
CID 91021086
ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
CID 10422125
diethyl 2-[(Z)-1,2-diphenylethenyl]butanedioate
CID 101392631

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate (CID 10687468) is diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)/C(Cl)=C/c1ccccc1.
What is the InChIKey of diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate?
The InChIKey is YUCNSXSFHWBVEQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H21ClO4/c1-4-21-16(19)15(17(20)22-5-2)12(3)14(18)11-13-9-7-6-8-10-13/h6-12,15H,4-5H2,1-3H3/b14-11-.
What are the key properties of diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate?
diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate has a molecular weight of 324.80 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate is sourced from PubChem (CID 10687468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).