ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate

C17H16INO2 — CID 11610862

IUPACethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H16INO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-
InChIKeyUEOHPZLMOZZVGF-VBKFSLOCSA-N
MW393.22 g/mol
LogP4.31
Rot. Bonds5

About ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate

ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate (PubChem CID 11610862) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate
PubChem CID11610862
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Nameethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H16INO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-
InChIKeyUEOHPZLMOZZVGF-VBKFSLOCSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.31
H-Bond Donors ≤ 51
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

(Z)-isopropyl 2-oxo-4-phenyl-4-(p-tolylamino)but-3-enoate
CID 2904966
6-methyl-4-(3-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 5068075
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
Ethyl 3-anilinocrotonate
CID 735753
ethyl (Z)-3-anilinobut-2-enoate
CID 5399016
ethyl (2Z)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 5669085
methyl (E)-4-(4-methylanilino)-4-oxobut-2-enoate
CID 12931629
ethyl (E)-3-[3-(phenylcarbamoylamino)phenyl]prop-2-enoate
CID 118712492
Cinnamyl carbanilate
CID 5370774
(Z)-methyl 4-oxo-4-(p-tolylamino)but-2-enoate
CID 12931630
3-Phenylamino-but-2-enoic acid ethyl ester
CID 94928
methyl (2Z)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5678315

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate (CID 11610862) is ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Nc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate?
The InChIKey is UEOHPZLMOZZVGF-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16INO2/c1-2-21-17(20)12-16(13-6-4-3-5-7-13)19-15-10-8-14(18)9-11-15/h3-12,19H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate?
ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate has a molecular weight of 393.22 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-iodoanilino)-3-phenylprop-2-enoate is sourced from PubChem (CID 11610862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).