(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal

C16H13ClO2 — CID 87405223

IUPAC(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1cc(Cc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C16H13ClO2/c17-15-11-13(9-12-5-2-1-3-6-12)10-14(16(15)19)7-4-8-18/h1-8,10-11,19H,9H2/b7-4+
InChIKeyVDJQEFHJFIOLMP-QPJJXVBHSA-N
MW272.73 g/mol
LogP3.85
Rot. Bonds4

About (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal

(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal (PubChem CID 87405223) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal
PubChem CID87405223
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1cc(Cc2ccccc2)cc(Cl)c1O
InChIInChI=1S/C16H13ClO2/c17-15-11-13(9-12-5-2-1-3-6-12)10-14(16(15)19)7-4-8-18/h1-8,10-11,19H,9H2/b7-4+
InChIKeyVDJQEFHJFIOLMP-QPJJXVBHSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal (CID 87405223) is (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal is O=C/C=C/c1cc(Cc2ccccc2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal?
The InChIKey is VDJQEFHJFIOLMP-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13ClO2/c17-15-11-13(9-12-5-2-1-3-6-12)10-14(16(15)19)7-4-8-18/h1-8,10-11,19H,9H2/b7-4+.
What are the key properties of (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal?
(E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal has a molecular weight of 272.73 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-benzyl-3-chloro-2-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 87405223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).