(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

C26H33NO6 — CID 25164457

IUPAC(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C26H33NO6/c1-4-7-15-32-23-17-20(18-24(26(29)30)31-6-3)10-13-22(23)33-16-14-19-8-11-21(12-9-19)27-25(28)5-2/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,27,28)(H,29,30)/b24-18-
InChIKeyOOWUDSXDJINNPR-MOHJPFBDSA-N
MW455.55 g/mol
LogP5.30
Rot. Bonds14

About (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 25164457) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
PubChem CID25164457
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C26H33NO6/c1-4-7-15-32-23-17-20(18-24(26(29)30)31-6-3)10-13-22(23)33-16-14-19-8-11-21(12-9-19)27-25(28)5-2/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,27,28)(H,29,30)/b24-18-
InChIKeyOOWUDSXDJINNPR-MOHJPFBDSA-N
XLogP5.30
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68724153
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68602566
3-[3-butoxy-4-[2-(2-butylsulfonyloxy-3-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096341
3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096407
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3961761
2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91428034
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
CID 86626090
2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91598844
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-[4-(butylsulfonylamino)phenyl]ethoxy]phenyl]prop-2-enoate
CID 68598862
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
CID 25164656

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (CID 25164457) is (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is CCCCOc1cc(/C=C(\OCC)C(=O)O)ccc1OCCc1ccc(NC(=O)CC)cc1.
What is the InChIKey of (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The InChIKey is OOWUDSXDJINNPR-MOHJPFBDSA-N. The full InChI is InChI=1S/C26H33NO6/c1-4-7-15-32-23-17-20(18-24(26(29)30)31-6-3)10-13-22(23)33-16-14-19-8-11-21(12-9-19)27-25(28)5-2/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,27,28)(H,29,30)/b24-18-.
What are the key properties of (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 455.55 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 25164457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).