(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal

C16H14ClNO — CID 134967371

IUPAC(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal
SMILESCN(/C(=C/C=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-18(15-9-5-8-14(17)12-15)16(10-11-19)13-6-3-2-4-7-13/h2-12H,1H3/b16-10+
InChIKeyUSQCLTCTKJLKHG-MHWRWJLKSA-N
MW271.75 g/mol
LogP4.02
Rot. Bonds4

About (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal

(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal (PubChem CID 134967371) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal
PubChem CID134967371
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal
SMILESCN(/C(=C/C=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO/c1-18(15-9-5-8-14(17)12-15)16(10-11-19)13-6-3-2-4-7-13/h2-12H,1H3/b16-10+
InChIKeyUSQCLTCTKJLKHG-MHWRWJLKSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.02
H-Bond Donors ≤ 50
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-(3-chloro-N-methylanilino)-3-phenylprop-2-enal?
The IUPAC name of (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal (CID 134967371) is (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal?
The canonical SMILES for (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal is CN(/C(=C/C=O)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal?
The InChIKey is USQCLTCTKJLKHG-MHWRWJLKSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-18(15-9-5-8-14(17)12-15)16(10-11-19)13-6-3-2-4-7-13/h2-12H,1H3/b16-10+.
What are the key properties of (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal?
(E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal has a molecular weight of 271.75 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-N-methylanilino)-3-phenylprop-2-enal is sourced from PubChem (CID 134967371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).