(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one

C18H16INO — CID 52937434

IUPAC(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C18H16INO/c1-20-17-10-4-15(5-11-17)7-13-18(21)12-6-14-2-8-16(19)9-3-14/h2-13,20H,1H3/b12-6+,13-7+
InChIKeyMSFNSFLHZNCRHZ-PWHKKFIBSA-N
MW389.24 g/mol
LogP4.63
Rot. Bonds5

About (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one (PubChem CID 52937434) has the molecular formula C18H16INO and a molecular weight of 389.24 g/mol. Its IUPAC name is (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
PubChem CID52937434
Molecular FormulaC18H16INO
Molecular Weight389.24 g/mol
Exact Mass389.03
IUPAC Name(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one
SMILESCNc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1
InChIInChI=1S/C18H16INO/c1-20-17-10-4-15(5-11-17)7-13-18(21)12-6-14-2-8-16(19)9-3-14/h2-13,20H,1H3/b12-6+,13-7+
InChIKeyMSFNSFLHZNCRHZ-PWHKKFIBSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one (CID 52937434) is (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one is CNc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1.
What is the InChIKey of (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
The InChIKey is MSFNSFLHZNCRHZ-PWHKKFIBSA-N. The full InChI is InChI=1S/C18H16INO/c1-20-17-10-4-15(5-11-17)7-13-18(21)12-6-14-2-8-16(19)9-3-14/h2-13,20H,1H3/b12-6+,13-7+.
What are the key properties of (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one has a molecular weight of 389.24 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-iodophenyl)-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 52937434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).