3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide

C28H18N2O — CID 3936852

IUPAC3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide
SMILESN#CC(=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H18N2O/c29-18-22(28(31)30-27-15-7-11-19-8-1-6-14-25(19)27)17-26-23-12-4-2-9-20(23)16-21-10-3-5-13-24(21)26/h1-17H,(H,30,31)
InChIKeyUNFQWQQEEVHCQR-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.69
Rot. Bonds3

About 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide

3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide (PubChem CID 3936852) has the molecular formula C28H18N2O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide
PubChem CID3936852
Molecular FormulaC28H18N2O
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide
SMILESN#CC(=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H18N2O/c29-18-22(28(31)30-27-15-7-11-19-8-1-6-14-25(19)27)17-26-23-12-4-2-9-20(23)16-21-10-3-5-13-24(21)26/h1-17H,(H,30,31)
InChIKeyUNFQWQQEEVHCQR-UHFFFAOYSA-N
XLogP6.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-hydroxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 7559871
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
(E)-2-cyano-N-naphthalen-1-yl-3-pyridin-3-ylprop-2-enamide
CID 2688662
(E)-2-cyano-N-naphthalen-1-yl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 7967270
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6251517
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide?
The IUPAC name of 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide (CID 3936852) is 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide is N#CC(=Cc1c2ccccc2cc2ccccc12)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide?
The InChIKey is UNFQWQQEEVHCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O/c29-18-22(28(31)30-27-15-7-11-19-8-1-6-14-25(19)27)17-26-23-12-4-2-9-20(23)16-21-10-3-5-13-24(21)26/h1-17H,(H,30,31).
What are the key properties of 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide?
3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-2-cyano-N-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 3936852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).