(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one

C20H22INO — CID 126358121

IUPAC(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one
SMILESCCCCCc1ccc(C(=O)/C=C/Nc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO/c1-2-3-4-5-16-6-8-17(9-7-16)20(23)14-15-22-19-12-10-18(21)11-13-19/h6-15,22H,2-5H2,1H3/b15-14+
InChIKeyZDWNFIHBNYFWPO-CCEZHUSRSA-N
MW419.31 g/mol
LogP5.83
Rot. Bonds8

About (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one

(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one (PubChem CID 126358121) has the molecular formula C20H22INO and a molecular weight of 419.31 g/mol. Its IUPAC name is (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one
PubChem CID126358121
Molecular FormulaC20H22INO
Molecular Weight419.31 g/mol
Exact Mass419.07
IUPAC Name(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one
SMILESCCCCCc1ccc(C(=O)/C=C/Nc2ccc(I)cc2)cc1
InChIInChI=1S/C20H22INO/c1-2-3-4-5-16-6-8-17(9-7-16)20(23)14-15-22-19-12-10-18(21)11-13-19/h6-15,22H,2-5H2,1H3/b15-14+
InChIKeyZDWNFIHBNYFWPO-CCEZHUSRSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(5-hexylthiophen-2-yl)-3-(4-iodoanilino)prop-2-en-1-one
CID 101111786
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
1-iodo-4-octadecylbenzene
CID 141122271
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
(E)-1-(3,4-dihexadecylphenyl)-3-[2-[[(E)-3-(3,4-dihexadecylphenyl)-3-oxoprop-1-enyl]amino]ethylamino]prop-2-en-1-one
CID 100952917
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
3-(4-iodoanilino)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 988320

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one (CID 126358121) is (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one is CCCCCc1ccc(C(=O)/C=C/Nc2ccc(I)cc2)cc1.
What is the InChIKey of (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one?
The InChIKey is ZDWNFIHBNYFWPO-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H22INO/c1-2-3-4-5-16-6-8-17(9-7-16)20(23)14-15-22-19-12-10-18(21)11-13-19/h6-15,22H,2-5H2,1H3/b15-14+.
What are the key properties of (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one?
(E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one has a molecular weight of 419.31 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-iodoanilino)-1-(4-pentylphenyl)prop-2-en-1-one is sourced from PubChem (CID 126358121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).