(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid

C22H17NO5 — CID 10690863

IUPAC(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H17NO5/c24-22(25)20(17-9-5-2-6-10-17)14-18-13-19(11-12-21(18)23(26)27)28-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,24,25)/b20-14+
InChIKeyHOOHPSYLYHSHRS-XSFVSMFZSA-N
MW375.38 g/mol
LogP4.80
Rot. Bonds7

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

(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid (PubChem CID 10690863) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
PubChem CID10690863
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C22H17NO5/c24-22(25)20(17-9-5-2-6-10-17)14-18-13-19(11-12-21(18)23(26)27)28-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,24,25)/b20-14+
InChIKeyHOOHPSYLYHSHRS-XSFVSMFZSA-N
XLogP4.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.80
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)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid (CID 10690863) is (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid is O=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is HOOHPSYLYHSHRS-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H17NO5/c24-22(25)20(17-9-5-2-6-10-17)14-18-13-19(11-12-21(18)23(26)27)28-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,24,25)/b20-14+.
What are the key properties of (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid?
(E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 375.38 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitro-5-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 10690863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).