(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one

C17H15IO3 — CID 6048491

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C17H15IO3/c1-20-15-8-10-17(21-2)13(11-15)5-9-16(19)12-3-6-14(18)7-4-12/h3-11H,1-2H3/b9-5+
InChIKeyWNUPCSUZPZANBO-WEVVVXLNSA-N
MW394.21 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one (PubChem CID 6048491) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
PubChem CID6048491
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C17H15IO3/c1-20-15-8-10-17(21-2)13(11-15)5-9-16(19)12-3-6-14(18)7-4-12/h3-11H,1-2H3/b9-5+
InChIKeyWNUPCSUZPZANBO-WEVVVXLNSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
(E)-3-(2,5-dimethoxyphenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 7649118
2-(2-iodoethenyl)-1,4-dimethoxybenzene
CID 57364234
2-[(E)-2-iodoethenyl]-1,4-dimethoxybenzene
CID 46839985
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one (CID 6048491) is (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccc(I)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
The InChIKey is WNUPCSUZPZANBO-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H15IO3/c1-20-15-8-10-17(21-2)13(11-15)5-9-16(19)12-3-6-14(18)7-4-12/h3-11H,1-2H3/b9-5+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one has a molecular weight of 394.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 6048491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).