(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate

C17H15NO4 — CID 723868

IUPAC(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cccc(C)c1OC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-12-5-3-6-13(2)17(12)22-16(19)10-9-14-7-4-8-15(11-14)18(20)21/h3-11H,1-2H3
InChIKeyOWXXBUFQPMAGFQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.83
Rot. Bonds4

About (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate

(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 723868) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
PubChem CID723868
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cccc(C)c1OC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO4/c1-12-5-3-6-13(2)17(12)22-16(19)10-9-14-7-4-8-15(11-14)18(20)21/h3-11H,1-2H3
InChIKeyOWXXBUFQPMAGFQ-UHFFFAOYSA-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

(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8910672
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3505462

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate (CID 723868) is (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate is Cc1cccc(C)c1OC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is OWXXBUFQPMAGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12-5-3-6-13(2)17(12)22-16(19)10-9-14-7-4-8-15(11-14)18(20)21/h3-11H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate?
(2,6-dimethylphenyl) 3-(3-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 (2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 723868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).