(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate

C17H15NO4 — CID 2397320

IUPAC(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H15NO4/c1-12-3-9-16(11-13(12)2)22-17(19)10-6-14-4-7-15(8-5-14)18(20)21/h3-11H,1-2H3/b10-6+
InChIKeyVMRFTOODHOTFTL-UXBLZVDNSA-N
MW297.31 g/mol
LogP3.83
Rot. Bonds4

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

(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2397320) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2397320
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C17H15NO4/c1-12-3-9-16(11-13(12)2)22-17(19)10-6-14-4-7-15(8-5-14)18(20)21/h3-11H,1-2H3/b10-6+
InChIKeyVMRFTOODHOTFTL-UXBLZVDNSA-N
XLogP3.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7927196
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(2-oxochromen-7-yl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7920930
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2397320) is (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is VMRFTOODHOTFTL-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12-3-9-16(11-13(12)2)22-17(19)10-6-14-4-7-15(8-5-14)18(20)21/h3-11H,1-2H3/b10-6+.
What are the key properties of (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate?
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2397320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).