3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol

C17H17NO3 — CID 162361475

IUPAC3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol
SMILESCc1cc(C)c(C/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C17H17NO3/c1-12-10-13(2)16(17(19)11-12)5-3-4-14-6-8-15(9-7-14)18(20)21/h3-4,6-11,19H,5H2,1-2H3/b4-3+
InChIKeyZDLDLEUUNDSZPS-ONEGZZNKSA-N
MW283.33 g/mol
LogP4.17
Rot. Bonds4

About 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol

3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol (PubChem CID 162361475) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol.

Molecular Properties

Compound Name3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol
PubChem CID162361475
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol
SMILESCc1cc(C)c(C/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C17H17NO3/c1-12-10-13(2)16(17(19)11-12)5-3-4-14-6-8-15(9-7-14)18(20)21/h3-4,6-11,19H,5H2,1-2H3/b4-3+
InChIKeyZDLDLEUUNDSZPS-ONEGZZNKSA-N
XLogP4.17
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-2-[(E)-3-phenylprop-2-enyl]phenol
CID 162361453
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]benzene
CID 6377413
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
(E)-3-(4-nitrophenyl)prop-2-ene-1-sulfonic acid
CID 132533795
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
3-amino-4-methyl-2-[2-(4-nitrophenyl)ethenyl]phenol
CID 163673475
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol?
The IUPAC name of 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol (CID 162361475) is 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol.
What is the SMILES notation for 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol?
The canonical SMILES for 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol is Cc1cc(C)c(C/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol?
The InChIKey is ZDLDLEUUNDSZPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-10-13(2)16(17(19)11-12)5-3-4-14-6-8-15(9-7-14)18(20)21/h3-4,6-11,19H,5H2,1-2H3/b4-3+.
What are the key properties of 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol?
3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol has a molecular weight of 283.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]phenol is sourced from PubChem (CID 162361475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).