methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate

C12H11ClO2 — CID 177400447

IUPACmethyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
SMILESCOC(=O)c1ccc(/C=C\C=C/Cl)cc1
InChIInChI=1S/C12H11ClO2/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-9H,1H3/b4-2-,9-3-
InChIKeyWSOUWEIENNEETF-XNQCMEONSA-N
MW222.67 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate

methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate (PubChem CID 177400447) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
PubChem CID177400447
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Namemethyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
SMILESCOC(=O)c1ccc(/C=C\C=C/Cl)cc1
InChIInChI=1S/C12H11ClO2/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-9H,1H3/b4-2-,9-3-
InChIKeyWSOUWEIENNEETF-XNQCMEONSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
ethane;methyl 4-formylbenzoate
CID 91069506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate?
The IUPAC name of methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate (CID 177400447) is methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate is COC(=O)c1ccc(/C=C\C=C/Cl)cc1.
What is the InChIKey of methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate?
The InChIKey is WSOUWEIENNEETF-XNQCMEONSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2-9H,1H3/b4-2-,9-3-.
What are the key properties of methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate?
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate has a molecular weight of 222.67 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate is sourced from PubChem (CID 177400447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).