(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid

C22H16FNO5 — CID 11794876

IUPAC(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C22H16FNO5/c23-20-9-5-4-8-18(20)19(22(25)26)13-16-12-17(10-11-21(16)24(27)28)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)/b19-13+
InChIKeyRLQSDBBDILNAMX-CPNJWEJPSA-N
MW393.37 g/mol
LogP4.94
Rot. Bonds7

About (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid

(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 11794876) has the molecular formula C22H16FNO5 and a molecular weight of 393.37 g/mol. Its IUPAC name is (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID11794876
Molecular FormulaC22H16FNO5
Molecular Weight393.37 g/mol
Exact Mass393.10
IUPAC Name(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C22H16FNO5/c23-20-9-5-4-8-18(20)19(22(25)26)13-16-12-17(10-11-21(16)24(27)28)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)/b19-13+
InChIKeyRLQSDBBDILNAMX-CPNJWEJPSA-N
XLogP4.94
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid (CID 11794876) is (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid is O=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is RLQSDBBDILNAMX-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H16FNO5/c23-20-9-5-4-8-18(20)19(22(25)26)13-16-12-17(10-11-21(16)24(27)28)29-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26)/b19-13+.
What are the key properties of (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 393.37 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorophenyl)-3-(2-nitro-5-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 11794876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).