2-benzyl-3-(4-chlorophenyl)prop-2-enal

C16H13ClO — CID 134235556

IUPAC2-benzyl-3-(4-chlorophenyl)prop-2-enal
SMILESO=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C16H13ClO/c17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyIRGWAYHVHXQOHL-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.16
Rot. Bonds4

About 2-benzyl-3-(4-chlorophenyl)prop-2-enal

2-benzyl-3-(4-chlorophenyl)prop-2-enal (PubChem CID 134235556) has the molecular formula C16H13ClO and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)prop-2-enal.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)prop-2-enal
PubChem CID134235556
Molecular FormulaC16H13ClO
Molecular Weight256.73 g/mol
Exact Mass256.07
IUPAC Name2-benzyl-3-(4-chlorophenyl)prop-2-enal
SMILESO=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C16H13ClO/c17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyIRGWAYHVHXQOHL-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.16
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

(E)-2-benzyl-3-iodoprop-2-enal
CID 166527118
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
2-[(4-chlorophenyl)methylidene]-4-methylpent-4-enal
CID 71319704
1-[2,2-bis(benzylsulfanyl)ethenyl]-4-chlorobenzene
CID 135021916
[(1Z)-2,4-dibenzyl-5-phenylpenta-1,3-dienyl]benzene
CID 16638609
3-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
CID 150479979
(E)-2-(4-chlorophenyl)-3-phenylprop-2-enal
CID 86741984
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 132557430
2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
CID 4737526
1-chloro-4-[(E)-2-phenylbut-1-enyl]benzene
CID 72793482
(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)prop-2-enal?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)prop-2-enal (CID 134235556) is 2-benzyl-3-(4-chlorophenyl)prop-2-enal.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)prop-2-enal?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)prop-2-enal is O=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)prop-2-enal?
The InChIKey is IRGWAYHVHXQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO/c17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)prop-2-enal?
2-benzyl-3-(4-chlorophenyl)prop-2-enal has a molecular weight of 256.73 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)prop-2-enal is sourced from PubChem (CID 134235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).