(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C17H15NO6 — CID 43013492

IUPAC(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIInChI=1S/C17H15NO6/c1-22-15-9-12(10-16(11-15)23-2)3-8-17(19)24-14-6-4-13(5-7-14)18(20)21/h3-11H,1-2H3/b8-3+
InChIKeyULTWHGUYWWHUCM-FPYGCLRLSA-N
MW329.31 g/mol
LogP3.23
Rot. Bonds6

About (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 43013492) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID43013492
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIInChI=1S/C17H15NO6/c1-22-15-9-12(10-16(11-15)23-2)3-8-17(19)24-14-6-4-13(5-7-14)18(20)21/h3-11H,1-2H3/b8-3+
InChIKeyULTWHGUYWWHUCM-FPYGCLRLSA-N
XLogP3.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate
CID 10592888
(4-propanoylphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26691631
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7927196
[4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5233463
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665564
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 43013492) is (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(OC)c1.
What is the InChIKey of (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ULTWHGUYWWHUCM-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-15-9-12(10-16(11-15)23-2)3-8-17(19)24-14-6-4-13(5-7-14)18(20)21/h3-11H,1-2H3/b8-3+.
What are the key properties of (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 43013492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).