2-(4-chlorophenoxy)-3-hydroxyprop-2-enal

C9H7ClO3 — CID 3569705

IUPAC2-(4-chlorophenoxy)-3-hydroxyprop-2-enal
SMILESO=CC(=CO)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,11H
InChIKeyXJNQOOVXUJPZSK-UHFFFAOYSA-N
MW198.60 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal

2-(4-chlorophenoxy)-3-hydroxyprop-2-enal (PubChem CID 3569705) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-hydroxyprop-2-enal
PubChem CID3569705
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name2-(4-chlorophenoxy)-3-hydroxyprop-2-enal
SMILESO=CC(=CO)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,11H
InChIKeyXJNQOOVXUJPZSK-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211
bis(4-chlorophenoxy)methanimine
CID 15716338
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
1-[(E)-but-2-en-2-yl]oxy-4-chlorobenzene
CID 143390143
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
CID 168864372
(NE,1E)-N-[chloro-(4-chlorophenoxy)methylidene]-1-(4-chlorophenoxy)methanehydrazonoyl chloride
CID 11326398
1,4-dichlorobenzene;formyl chloride
CID 174264230
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
2-amino-2-(4-chlorophenyl)propanal
CID 174641123

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal?
The IUPAC name of 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal (CID 3569705) is 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal?
The canonical SMILES for 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal is O=CC(=CO)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal?
The InChIKey is XJNQOOVXUJPZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,11H.
What are the key properties of 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal?
2-(4-chlorophenoxy)-3-hydroxyprop-2-enal has a molecular weight of 198.60 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-3-hydroxyprop-2-enal is sourced from PubChem (CID 3569705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).