4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate

C22H24Cl2O4 — CID 162264525

IUPAC4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCOC(C)=O.C=CC[C@@H](O)c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO.C7H5ClO.C5H8O2/c1-2-3-10(12)8-4-6-9(11)7-5-8;8-7-3-1-6(5-9)2-4-7;1-3-4-7-5(2)6/h2,4-7,10,12H,1,3H2;1-5H;3H,1,4H2,2H3/t10-;;/m1../s1
InChIKeyZZSFSOXUTFANIE-YQFADDPSSA-N
MW423.34 g/mol
LogP5.84
Rot. Bonds6

About 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate

4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate (PubChem CID 162264525) has the molecular formula C22H24Cl2O4 and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate.

Molecular Properties

Compound Name4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
PubChem CID162264525
Molecular FormulaC22H24Cl2O4
Molecular Weight423.34 g/mol
Exact Mass422.11
IUPAC Name4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCOC(C)=O.C=CC[C@@H](O)c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO.C7H5ClO.C5H8O2/c1-2-3-10(12)8-4-6-9(11)7-5-8;8-7-3-1-6(5-9)2-4-7;1-3-4-7-5(2)6/h2,4-7,10,12H,1,3H2;1-5H;3H,1,4H2,2H3/t10-;;/m1../s1
InChIKeyZZSFSOXUTFANIE-YQFADDPSSA-N
XLogP5.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
CID 161019757
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate
CID 159972832
4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
CID 174850169
(1R)-1-(3-chloro-4-fluorophenyl)but-3-en-1-ol
CID 95011857
4-chlorobenzaldehyde
CID 7726
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
butan-2-one;prop-2-enyl acetate
CID 118347758
3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 71366896
(1S)-1-(4-chlorophenyl)pent-3-en-1-ol
CID 68919875
prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate
CID 89116754
benzaldehyde;1-phenylbut-3-en-1-ol;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160630591

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate?
The IUPAC name of 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate (CID 162264525) is 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate.
What is the SMILES notation for 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate?
The canonical SMILES for 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate is C=CCOC(C)=O.C=CC[C@@H](O)c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate?
The InChIKey is ZZSFSOXUTFANIE-YQFADDPSSA-N. The full InChI is InChI=1S/C10H11ClO.C7H5ClO.C5H8O2/c1-2-3-10(12)8-4-6-9(11)7-5-8;8-7-3-1-6(5-9)2-4-7;1-3-4-7-5(2)6/h2,4-7,10,12H,1,3H2;1-5H;3H,1,4H2,2H3/t10-;;/m1../s1.
What are the key properties of 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate?
4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate has a molecular weight of 423.34 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzaldehyde;(1R)-1-(4-chlorophenyl)but-3-en-1-ol;prop-2-enyl acetate is sourced from PubChem (CID 162264525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).