2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide

C27H19N3O4 — CID 4570144

IUPAC2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCc2cccc3ccccc23)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H19N3O4/c28-17-22(27(31)29-25-10-3-4-11-26(25)30(32)33)16-19-12-14-23(15-13-19)34-18-21-8-5-7-20-6-1-2-9-24(20)21/h1-16H,18H2,(H,29,31)
InChIKeyMMASAKRTYCNKGD-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.87
Rot. Bonds7

About 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide

2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 4570144) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide
PubChem CID4570144
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCc2cccc3ccccc23)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H19N3O4/c28-17-22(27(31)29-25-10-3-4-11-26(25)30(32)33)16-19-12-14-23(15-13-19)34-18-21-8-5-7-20-6-1-2-9-24(20)21/h1-16H,18H2,(H,29,31)
InChIKeyMMASAKRTYCNKGD-UHFFFAOYSA-N
XLogP5.87
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332253
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 17270456
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332426
(E)-2-cyano-3-(4-hydroxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 7559871
2-cyano-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332832
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide (CID 4570144) is 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide is N#CC(=Cc1ccc(OCc2cccc3ccccc23)cc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is MMASAKRTYCNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c28-17-22(27(31)29-25-10-3-4-11-26(25)30(32)33)16-19-12-14-23(15-13-19)34-18-21-8-5-7-20-6-1-2-9-24(20)21/h1-16H,18H2,(H,29,31).
What are the key properties of 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide?
2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 449.47 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4570144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).