(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide

C28H25N3O5 — CID 126073560

IUPAC(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H25N3O5/c1-4-7-22-14-21(15-23(17-29)28(32)30-25-9-6-5-8-19(25)2)16-26(35-3)27(22)36-18-20-10-12-24(13-11-20)31(33)34/h4-6,8-16H,1,7,18H2,2-3H3,(H,30,32)/b23-15+
InChIKeyBUQTVAAGHSDDNY-HZHRSRAPSA-N
MW483.52 g/mol
LogP5.76
Rot. Bonds10

About (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126073560) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID126073560
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H25N3O5/c1-4-7-22-14-21(15-23(17-29)28(32)30-25-9-6-5-8-19(25)2)16-26(35-3)27(22)36-18-20-10-12-24(13-11-20)31(33)34/h4-6,8-16H,1,7,18H2,2-3H3,(H,30,32)/b23-15+
InChIKeyBUQTVAAGHSDDNY-HZHRSRAPSA-N
XLogP5.76
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 4141683
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
2-(2-chlorophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enenitrile
CID 3933516
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide (CID 126073560) is (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is BUQTVAAGHSDDNY-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-4-7-22-14-21(15-23(17-29)28(32)30-25-9-6-5-8-19(25)2)16-26(35-3)27(22)36-18-20-10-12-24(13-11-20)31(33)34/h4-6,8-16H,1,7,18H2,2-3H3,(H,30,32)/b23-15+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 483.52 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).