(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide

C26H21N3O2 — CID 21374534

IUPAC(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc3ccccc3c2)c1
InChIInChI=1S/C26H21N3O2/c1-2-31-25-11-5-9-22(17-25)28-26(30)21(18-27)16-23-10-6-14-29(23)24-13-12-19-7-3-4-8-20(19)15-24/h3-17H,2H2,1H3,(H,28,30)/b21-16-
InChIKeyWYNTXSZHIFVCEO-PGMHBOJBSA-N
MW407.47 g/mol
LogP5.57
Rot. Bonds6

About (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide

(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide (PubChem CID 21374534) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
PubChem CID21374534
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
SMILESCCOc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc3ccccc3c2)c1
InChIInChI=1S/C26H21N3O2/c1-2-31-25-11-5-9-22(17-25)28-26(30)21(18-27)16-23-10-6-14-29(23)24-13-12-19-7-3-4-8-20(19)15-24/h3-17H,2H2,1H3,(H,28,30)/b21-16-
InChIKeyWYNTXSZHIFVCEO-PGMHBOJBSA-N
XLogP5.57
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3816290
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
(Z)-2-cyano-3-(1-naphthalen-2-ylpyrrol-2-yl)-N-phenylprop-2-enamide
CID 21374474
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 21374478
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
2-cyano-N-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-enamide
CID 71950270
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 2875606
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1362923
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2263476

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide (CID 21374534) is (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide is CCOc1cccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc3ccccc3c2)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
The InChIKey is WYNTXSZHIFVCEO-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-2-31-25-11-5-9-22(17-25)28-26(30)21(18-27)16-23-10-6-14-29(23)24-13-12-19-7-3-4-8-20(19)15-24/h3-17H,2H2,1H3,(H,28,30)/b21-16-.
What are the key properties of (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide?
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethoxyphenyl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 21374534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).