3-(4-chlorophenyl)but-2-enal

C10H9ClO — CID 74343436

IUPAC3-(4-chlorophenyl)but-2-enal
SMILESCC(=CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-7H,1H3
InChIKeyDOERKKKYDARHRV-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.94
Rot. Bonds2

About 3-(4-chlorophenyl)but-2-enal

3-(4-chlorophenyl)but-2-enal (PubChem CID 74343436) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 3-(4-chlorophenyl)but-2-enal.

Molecular Properties

Compound Name3-(4-chlorophenyl)but-2-enal
PubChem CID74343436
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name3-(4-chlorophenyl)but-2-enal
SMILESCC(=CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-7H,1H3
InChIKeyDOERKKKYDARHRV-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
3-pyridin-4-ylbut-2-enal
CID 130702758
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(2Z)-2-(4-chlorophenyl)-6-methylhepta-2,5-dien-4-one
CID 13153107
2-(4-chlorophenyl)-4-oxobut-2-enenitrile
CID 173446875
(E)-4-(4-chlorophenyl)pent-3-en-1-ol
CID 11995606
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
1-chloro-4-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]benzene
CID 12881547
(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal
CID 102104109
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
CID 20652501

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)but-2-enal?
The IUPAC name of 3-(4-chlorophenyl)but-2-enal (CID 74343436) is 3-(4-chlorophenyl)but-2-enal.
What is the SMILES notation for 3-(4-chlorophenyl)but-2-enal?
The canonical SMILES for 3-(4-chlorophenyl)but-2-enal is CC(=CC=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)but-2-enal?
The InChIKey is DOERKKKYDARHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-7H,1H3.
What are the key properties of 3-(4-chlorophenyl)but-2-enal?
3-(4-chlorophenyl)but-2-enal has a molecular weight of 180.63 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)but-2-enal is sourced from PubChem (CID 74343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).