(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium

C17H16I2OV — CID 161393105

IUPAC(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
SMILESCc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.I[V]I
InChIInChI=1S/C17H16O.2HI.V/c1-13-3-7-15(8-4-13)9-12-17(18)16-10-5-14(2)6-11-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b12-9+;;;
InChIKeyVTGDORJHUOHEBK-MRPQEHAPSA-L
MW541.07 g/mol
LogP5.97
Rot. Bonds3

About (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium

(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium (PubChem CID 161393105) has the molecular formula C17H16I2OV and a molecular weight of 541.07 g/mol. Its IUPAC name is (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium.

Molecular Properties

Compound Name(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
PubChem CID161393105
Molecular FormulaC17H16I2OV
Molecular Weight541.07 g/mol
Exact Mass540.87
IUPAC Name(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
SMILESCc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.I[V]I
InChIInChI=1S/C17H16O.2HI.V/c1-13-3-7-15(8-4-13)9-12-17(18)16-10-5-14(2)6-11-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b12-9+;;;
InChIKeyVTGDORJHUOHEBK-MRPQEHAPSA-L
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54106936
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
CID 134157104

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium?
The IUPAC name of (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium (CID 161393105) is (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium.
What is the SMILES notation for (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium?
The canonical SMILES for (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium is Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.I[V]I.
What is the InChIKey of (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium?
The InChIKey is VTGDORJHUOHEBK-MRPQEHAPSA-L. The full InChI is InChI=1S/C17H16O.2HI.V/c1-13-3-7-15(8-4-13)9-12-17(18)16-10-5-14(2)6-11-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b12-9+;;;.
What are the key properties of (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium?
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium has a molecular weight of 541.07 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium is sourced from PubChem (CID 161393105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).