(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride

C24H20ClO2- — CID 159113194

IUPAC(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride
SMILESC#Cc1cccc(/C=C/C(=C/Cc2cccc(C#C)c2)CCC(=O)O)c1.[Cl-]
InChIInChI=1S/C24H20O2.ClH/c1-3-19-7-5-9-22(17-19)13-11-21(15-16-24(25)26)12-14-23-10-6-8-20(4-2)18-23;/h1-2,5-13,17-18H,14-16H2,(H,25,26);1H/p-1/b13-11+,21-12-;
InChIKeyYOMMGJDKKGCOFZ-YIODBMCNSA-M
MW375.88 g/mol
LogP1.70
Rot. Bonds7

About (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride

(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride (PubChem CID 159113194) has the molecular formula C24H20ClO2- and a molecular weight of 375.88 g/mol. Its IUPAC name is (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride.

Molecular Properties

Compound Name(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride
PubChem CID159113194
Molecular FormulaC24H20ClO2-
Molecular Weight375.88 g/mol
Exact Mass375.12
IUPAC Name(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride
SMILESC#Cc1cccc(/C=C/C(=C/Cc2cccc(C#C)c2)CCC(=O)O)c1.[Cl-]
InChIInChI=1S/C24H20O2.ClH/c1-3-19-7-5-9-22(17-19)13-11-21(15-16-24(25)26)12-14-23-10-6-8-20(4-2)18-23;/h1-2,5-13,17-18H,14-16H2,(H,25,26);1H/p-1/b13-11+,21-12-;
InChIKeyYOMMGJDKKGCOFZ-YIODBMCNSA-M
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid
CID 88884137
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
3-(3-ethynylphenyl)prop-2-enal
CID 169458723
3-ethynylbenzaldehyde
CID 2771644
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
3-(3-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473160
but-3-ynyl (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60562596
(3-ethynylphenyl)methyl carbonochloridate
CID 138585754
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride?
The IUPAC name of (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride (CID 159113194) is (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride.
What is the SMILES notation for (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride?
The canonical SMILES for (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride is C#Cc1cccc(/C=C/C(=C/Cc2cccc(C#C)c2)CCC(=O)O)c1.[Cl-].
What is the InChIKey of (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride?
The InChIKey is YOMMGJDKKGCOFZ-YIODBMCNSA-M. The full InChI is InChI=1S/C24H20O2.ClH/c1-3-19-7-5-9-22(17-19)13-11-21(15-16-24(25)26)12-14-23-10-6-8-20(4-2)18-23;/h1-2,5-13,17-18H,14-16H2,(H,25,26);1H/p-1/b13-11+,21-12-;.
What are the key properties of (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride?
(E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride has a molecular weight of 375.88 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-ethynylphenyl)-4-[(E)-2-(3-ethynylphenyl)ethenyl]hex-4-enoic acid chloride is sourced from PubChem (CID 159113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).