(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal

C15H13ClO — CID 146167139

IUPAC(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal
SMILESC=C[C@H](c1ccc2ccccc2c1)[C@@H](Cl)C=O
InChIInChI=1S/C15H13ClO/c1-2-14(15(16)10-17)13-8-7-11-5-3-4-6-12(11)9-13/h2-10,14-15H,1H2/t14-,15+/m1/s1
InChIKeyPZBQZVAINQOFBZ-CABCVRRESA-N
MW244.72 g/mol
LogP3.92
Rot. Bonds4

About (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal

(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal (PubChem CID 146167139) has the molecular formula C15H13ClO and a molecular weight of 244.72 g/mol. Its IUPAC name is (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal.

Molecular Properties

Compound Name(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal
PubChem CID146167139
Molecular FormulaC15H13ClO
Molecular Weight244.72 g/mol
Exact Mass244.07
IUPAC Name(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal
SMILESC=C[C@H](c1ccc2ccccc2c1)[C@@H](Cl)C=O
InChIInChI=1S/C15H13ClO/c1-2-14(15(16)10-17)13-8-7-11-5-3-4-6-12(11)9-13/h2-10,14-15H,1H2/t14-,15+/m1/s1
InChIKeyPZBQZVAINQOFBZ-CABCVRRESA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal?
The IUPAC name of (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal (CID 146167139) is (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal.
What is the SMILES notation for (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal?
The canonical SMILES for (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal is C=C[C@H](c1ccc2ccccc2c1)[C@@H](Cl)C=O.
What is the InChIKey of (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal?
The InChIKey is PZBQZVAINQOFBZ-CABCVRRESA-N. The full InChI is InChI=1S/C15H13ClO/c1-2-14(15(16)10-17)13-8-7-11-5-3-4-6-12(11)9-13/h2-10,14-15H,1H2/t14-,15+/m1/s1.
What are the key properties of (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal?
(2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal has a molecular weight of 244.72 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-chloro-3-naphthalen-2-ylpent-4-enal is sourced from PubChem (CID 146167139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).