2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid

C31H26FNO5 — CID 67336680

IUPAC2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESCC(C)(C)c1cccc(Oc2ccc(/C=C/c3cc(-c4ccc(F)cc4)ccc3C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C31H26FNO5/c1-31(2,3)24-5-4-6-26(19-24)38-29-16-8-20(17-28(29)33(36)37)7-9-23-18-22(12-15-27(23)30(34)35)21-10-13-25(32)14-11-21/h4-19H,1-3H3,(H,34,35)/b9-7+
InChIKeyKVKPSLOIHKXIGQ-VQHVLOKHSA-N
MW511.55 g/mol
LogP8.36
Rot. Bonds7

About 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid

2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid (PubChem CID 67336680) has the molecular formula C31H26FNO5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
PubChem CID67336680
Molecular FormulaC31H26FNO5
Molecular Weight511.55 g/mol
Exact Mass511.18
IUPAC Name2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESCC(C)(C)c1cccc(Oc2ccc(/C=C/c3cc(-c4ccc(F)cc4)ccc3C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C31H26FNO5/c1-31(2,3)24-5-4-6-26(19-24)38-29-16-8-20(17-28(29)33(36)37)7-9-23-18-22(12-15-27(23)30(34)35)21-10-13-25(32)14-11-21/h4-19H,1-3H3,(H,34,35)/b9-7+
InChIKeyKVKPSLOIHKXIGQ-VQHVLOKHSA-N
XLogP8.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid (CID 67336680) is 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid is CC(C)(C)c1cccc(Oc2ccc(/C=C/c3cc(-c4ccc(F)cc4)ccc3C(=O)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The InChIKey is KVKPSLOIHKXIGQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H26FNO5/c1-31(2,3)24-5-4-6-26(19-24)38-29-16-8-20(17-28(29)33(36)37)7-9-23-18-22(12-15-27(23)30(34)35)21-10-13-25(32)14-11-21/h4-19H,1-3H3,(H,34,35)/b9-7+.
What are the key properties of 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid has a molecular weight of 511.55 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67336680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).