2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal

C19H19ClN2O3 — CID 145427578

IUPAC2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal
SMILESCOc1ccc(C/C(C=C(N)C=O)=N\c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-24-16-5-3-13(4-6-16)9-15(10-14(21)12-23)22-19-8-7-17(25-2)11-18(19)20/h3-8,10-12H,9,21H2,1-2H3/b14-10?,22-15+
InChIKeyHCJJRJSBZCKNKE-VMYMBYLLSA-N
MW358.83 g/mol
LogP3.71
Rot. Bonds7

About 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal

2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal (PubChem CID 145427578) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal.

Molecular Properties

Compound Name2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal
PubChem CID145427578
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal
SMILESCOc1ccc(C/C(C=C(N)C=O)=N\c2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C19H19ClN2O3/c1-24-16-5-3-13(4-6-16)9-15(10-14(21)12-23)22-19-8-7-17(25-2)11-18(19)20/h3-8,10-12H,9,21H2,1-2H3/b14-10?,22-15+
InChIKeyHCJJRJSBZCKNKE-VMYMBYLLSA-N
XLogP3.71
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal?
The IUPAC name of 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal (CID 145427578) is 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal.
What is the SMILES notation for 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal?
The canonical SMILES for 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal is COc1ccc(C/C(C=C(N)C=O)=N\c2ccc(OC)cc2Cl)cc1.
What is the InChIKey of 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal?
The InChIKey is HCJJRJSBZCKNKE-VMYMBYLLSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-24-16-5-3-13(4-6-16)9-15(10-14(21)12-23)22-19-8-7-17(25-2)11-18(19)20/h3-8,10-12H,9,21H2,1-2H3/b14-10?,22-15+.
What are the key properties of 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal?
2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal has a molecular weight of 358.83 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-4-methoxyphenyl)imino-5-(4-methoxyphenyl)pent-2-enal is sourced from PubChem (CID 145427578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).