(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal

C12H11ClO2 — CID 143512084

IUPAC(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C=C/C=O)c(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-15-11-7-6-10(12(13)9-11)5-3-2-4-8-14/h2-9H,1H3/b4-2+,5-3+
InChIKeyLHQRQYAEGQVWSL-ZUVMSYQZSA-N
MW222.67 g/mol
LogP3.12
Rot. Bonds4

About (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal

(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal (PubChem CID 143512084) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
PubChem CID143512084
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C=C/C=O)c(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-15-11-7-6-10(12(13)9-11)5-3-2-4-8-14/h2-9H,1H3/b4-2+,5-3+
InChIKeyLHQRQYAEGQVWSL-ZUVMSYQZSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-(3-oxoprop-1-enyl)benzamide
CID 169459619
(E)-3-(2-chloro-4-hydroxyphenyl)prop-2-enal
CID 131234249
2,4-dimethoxy-1-[(1E,3E)-penta-1,3-dienyl]benzene
CID 90326933
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
3-(6-methoxy-1H-indol-3-yl)prop-2-enal
CID 71445769
3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enal
CID 169459460
methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate
CID 147064602
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
N-[(2-chloro-4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337611
tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-(4-chlorophenyl)but-3-en-2-yl]carbamate
CID 58952128
4-methoxy-2-[(1E)-4-oxobuta-1,3-dienyl]benzaldehyde
CID 172555495
2-chloro-4-(3,4-dichlorophenoxy)benzaldehyde
CID 114064183

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal (CID 143512084) is (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal is COc1ccc(/C=C/C=C/C=O)c(Cl)c1.
What is the InChIKey of (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal?
The InChIKey is LHQRQYAEGQVWSL-ZUVMSYQZSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-15-11-7-6-10(12(13)9-11)5-3-2-4-8-14/h2-9H,1H3/b4-2+,5-3+.
What are the key properties of (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal?
(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal has a molecular weight of 222.67 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal is sourced from PubChem (CID 143512084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).