4-(3-chloro-4-methoxyphenyl)but-3-enal

C11H11ClO2 — CID 91126209

IUPAC4-(3-chloro-4-methoxyphenyl)but-3-enal
SMILESCOc1ccc(C=CCC=O)cc1Cl
InChIInChI=1S/C11H11ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h2,4-8H,3H2,1H3
InChIKeyHAMNNIHHUHHYIK-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.95
Rot. Bonds4

About 4-(3-chloro-4-methoxyphenyl)but-3-enal

4-(3-chloro-4-methoxyphenyl)but-3-enal (PubChem CID 91126209) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)but-3-enal
PubChem CID91126209
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name4-(3-chloro-4-methoxyphenyl)but-3-enal
SMILESCOc1ccc(C=CCC=O)cc1Cl
InChIInChI=1S/C11H11ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h2,4-8H,3H2,1H3
InChIKeyHAMNNIHHUHHYIK-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
4-(3-chloro-4-methoxyphenyl)but-3-enamide
CID 170797760
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
4-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
1-[(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enyl]piperazine
CID 82304677
2-chloro-4-ethenyl-1-methoxybenzene
CID 11147958
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334564

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)but-3-enal?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)but-3-enal (CID 91126209) is 4-(3-chloro-4-methoxyphenyl)but-3-enal.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)but-3-enal?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)but-3-enal is COc1ccc(C=CCC=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)but-3-enal?
The InChIKey is HAMNNIHHUHHYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-14-11-6-5-9(8-10(11)12)4-2-3-7-13/h2,4-8H,3H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)but-3-enal?
4-(3-chloro-4-methoxyphenyl)but-3-enal has a molecular weight of 210.66 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)but-3-enal is sourced from PubChem (CID 91126209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).