(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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Related Compounds

1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340

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).