2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid

C25H31ClO6 — CID 91428034

IUPAC2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
SMILESCCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(O)c(Cl)c1
InChIInChI=1S/C25H31ClO6/c1-3-5-12-31-24-17-19(15-20(25(28)29)11-13-30-4-2)7-9-23(24)32-14-10-18-6-8-22(27)21(26)16-18/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H,28,29)
InChIKeyYLUWUAMHNJVTPI-UHFFFAOYSA-N
MW462.97 g/mol
LogP5.74
Rot. Bonds14

About 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid

2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid (PubChem CID 91428034) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid.

Molecular Properties

Compound Name2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
PubChem CID91428034
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Name2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
SMILESCCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(O)c(Cl)c1
InChIInChI=1S/C25H31ClO6/c1-3-5-12-31-24-17-19(15-20(25(28)29)11-13-30-4-2)7-9-23(24)32-14-10-18-6-8-22(27)21(26)16-18/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H,28,29)
InChIKeyYLUWUAMHNJVTPI-UHFFFAOYSA-N
XLogP5.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91598844
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 87511074
(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68602566
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68724153
(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 25164457
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
(2E)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-8-trichlorosilyloctanoic acid
CID 142687917
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
(2E)-2-[(3-decoxy-4-methoxyphenyl)methylidene]-8-triethoxysilyloctanoic acid
CID 142687780

Frequently Asked Questions

What is the IUPAC name of 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The IUPAC name of 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid (CID 91428034) is 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid.
What is the SMILES notation for 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The canonical SMILES for 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid is CCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The InChIKey is YLUWUAMHNJVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO6/c1-3-5-12-31-24-17-19(15-20(25(28)29)11-13-30-4-2)7-9-23(24)32-14-10-18-6-8-22(27)21(26)16-18/h6-9,15-17,27H,3-5,10-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid has a molecular weight of 462.97 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid is sourced from PubChem (CID 91428034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).