4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde

C11H7ClO2 — CID 172555490

IUPAC4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
SMILESO=C=C/C=C/c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H7ClO2/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1-5,7-8H/b3-1+
InChIKeyJGFDOKNPOXPROB-HNQUOIGGSA-N
MW206.63 g/mol
LogP2.55
Rot. Bonds3

About 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde

4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde (PubChem CID 172555490) has the molecular formula C11H7ClO2 and a molecular weight of 206.63 g/mol. Its IUPAC name is 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
PubChem CID172555490
Molecular FormulaC11H7ClO2
Molecular Weight206.63 g/mol
Exact Mass206.01
IUPAC Name4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
SMILESO=C=C/C=C/c1cc(Cl)ccc1C=O
InChIInChI=1S/C11H7ClO2/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1-5,7-8H/b3-1+
InChIKeyJGFDOKNPOXPROB-HNQUOIGGSA-N
XLogP2.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
CID 172555495
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
2-(3-bromoprop-1-enyl)-5-chlorobenzaldehyde
CID 169475353
4-chloro-2-formylbenzenesulfonyl chloride
CID 174946793
azane;4-chloro-2-hydroxybenzaldehyde;formaldehyde
CID 161490550
4-chloro-2-isocyanobenzaldehyde
CID 167377551
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-enal
CID 169458967
(5-chloro-2-formylphenyl) nitrate
CID 174612607
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844419
4-chloro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 114863676
6-chloro-1H-indole-3-carbaldehyde
CID 12614669

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The IUPAC name of 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde (CID 172555490) is 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The canonical SMILES for 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde is O=C=C/C=C/c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
The InChIKey is JGFDOKNPOXPROB-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H7ClO2/c12-11-5-4-10(8-14)9(7-11)3-1-2-6-13/h1-5,7-8H/b3-1+.
What are the key properties of 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde?
4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde has a molecular weight of 206.63 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde is sourced from PubChem (CID 172555490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).