(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid

C23H25NO8 — CID 13019334

IUPAC(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
SMILESCCCc1c(OCCCOc2ccc([N+](=O)[O-])c(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25NO8/c1-3-5-19-21(10-8-18(15(2)25)23(19)28)32-13-4-12-31-17-7-9-20(24(29)30)16(14-17)6-11-22(26)27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,26,27)/b11-6+
InChIKeyPYSKWNUWAJCELS-IZZDOVSWSA-N
MW443.45 g/mol
LogP4.40
Rot. Bonds12

About (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid

(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid (PubChem CID 13019334) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
PubChem CID13019334
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid
SMILESCCCc1c(OCCCOc2ccc([N+](=O)[O-])c(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25NO8/c1-3-5-19-21(10-8-18(15(2)25)23(19)28)32-13-4-12-31-17-7-9-20(24(29)30)16(14-17)6-11-22(26)27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,26,27)/b11-6+
InChIKeyPYSKWNUWAJCELS-IZZDOVSWSA-N
XLogP4.40
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid (CID 13019334) is (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid is CCCc1c(OCCCOc2ccc([N+](=O)[O-])c(/C=C/C(=O)O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid?
The InChIKey is PYSKWNUWAJCELS-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H25NO8/c1-3-5-19-21(10-8-18(15(2)25)23(19)28)32-13-4-12-31-17-7-9-20(24(29)30)16(14-17)6-11-22(26)27/h6-11,14,28H,3-5,12-13H2,1-2H3,(H,26,27)/b11-6+.
What are the key properties of (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid?
(E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid has a molecular weight of 443.45 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 13019334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).