(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C21H24N2O5 — CID 2071581

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-5-13-28-19-11-9-16(14-20(19)27-4-2)10-12-21(24)22-17-7-6-8-18(15-17)23(25)26/h6-12,14-15H,3-5,13H2,1-2H3,(H,22,24)/b12-10+
InChIKeyPUKRDBVZOWMEJB-ZRDIBKRKSA-N
MW384.43 g/mol
LogP4.82
Rot. Bonds10

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 2071581) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID2071581
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C21H24N2O5/c1-3-5-13-28-19-11-9-16(14-20(19)27-4-2)10-12-21(24)22-17-7-6-8-18(15-17)23(25)26/h6-12,14-15H,3-5,13H2,1-2H3,(H,22,24)/b12-10+
InChIKeyPUKRDBVZOWMEJB-ZRDIBKRKSA-N
XLogP4.82
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2071589
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 2071581) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PUKRDBVZOWMEJB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-5-13-28-19-11-9-16(14-20(19)27-4-2)10-12-21(24)22-17-7-6-8-18(15-17)23(25)26/h6-12,14-15H,3-5,13H2,1-2H3,(H,22,24)/b12-10+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 384.43 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2071581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).