(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C21H23NO6 — CID 2071705

IUPAC(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H23NO6/c1-3-5-14-27-19-12-6-16(15-20(19)26-4-2)7-13-21(23)28-18-10-8-17(9-11-18)22(24)25/h6-13,15H,3-5,14H2,1-2H3/b13-7+
InChIKeyDSQGVDWWXRQBDD-NTUHNPAUSA-N
MW385.42 g/mol
LogP4.79
Rot. Bonds10

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

(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 2071705) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID2071705
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C21H23NO6/c1-3-5-14-27-19-12-6-16(15-20(19)26-4-2)7-13-21(23)28-18-10-8-17(9-11-18)22(24)25/h6-13,15H,3-5,14H2,1-2H3/b13-7+
InChIKeyDSQGVDWWXRQBDD-NTUHNPAUSA-N
XLogP4.79
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071669
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate
CID 3933620
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 2071705) is (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is DSQGVDWWXRQBDD-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-5-14-27-19-12-6-16(15-20(19)26-4-2)7-13-21(23)28-18-10-8-17(9-11-18)22(24)25/h6-13,15H,3-5,14H2,1-2H3/b13-7+.
What are the key properties of (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2071705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).