2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide

C20H14IN3O2 — CID 3284479

IUPAC2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#CC(=Cc1cccn1-c1ccc(I)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H14IN3O2/c21-15-3-7-17(8-4-15)24-11-1-2-18(24)12-14(13-22)20(26)23-16-5-9-19(25)10-6-16/h1-12,25H,(H,23,26)
InChIKeyKZRBYWPEOLYIGT-UHFFFAOYSA-N
MW455.26 g/mol
LogP4.33
Rot. Bonds4

About 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide

2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 3284479) has the molecular formula C20H14IN3O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
PubChem CID3284479
Molecular FormulaC20H14IN3O2
Molecular Weight455.26 g/mol
Exact Mass455.01
IUPAC Name2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#CC(=Cc1cccn1-c1ccc(I)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C20H14IN3O2/c21-15-3-7-17(8-4-15)24-11-1-2-18(24)12-14(13-22)20(26)23-16-5-9-19(25)10-6-16/h1-12,25H,(H,23,26)
InChIKeyKZRBYWPEOLYIGT-UHFFFAOYSA-N
XLogP4.33
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[1-(4-iodophenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 7240384
2-cyano-3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 954069
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 3596079
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide (CID 3284479) is 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide is N#CC(=Cc1cccn1-c1ccc(I)cc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide?
The InChIKey is KZRBYWPEOLYIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14IN3O2/c21-15-3-7-17(8-4-15)24-11-1-2-18(24)12-14(13-22)20(26)23-16-5-9-19(25)10-6-16/h1-12,25H,(H,23,26).
What are the key properties of 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide?
2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 455.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-iodophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 3284479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).