(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

C28H37FO6 — CID 68602566

IUPAC(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCCOc1ccc(CCOc2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)cc1F
InChIInChI=1S/C28H37FO6/c1-4-7-9-16-33-24-12-10-21(18-23(24)29)14-17-35-25-13-11-22(19-26(25)34-15-8-5-2)20-27(28(30)31)32-6-3/h10-13,18-20H,4-9,14-17H2,1-3H3,(H,30,31)/b27-20+
InChIKeyMJMOKDYQSVWJFE-NHFJDJAPSA-N
MW488.60 g/mol
LogP6.66
Rot. Bonds17

About (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 68602566) has the molecular formula C28H37FO6 and a molecular weight of 488.60 g/mol. Its IUPAC name is (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
PubChem CID68602566
Molecular FormulaC28H37FO6
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCCOc1ccc(CCOc2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)cc1F
InChIInChI=1S/C28H37FO6/c1-4-7-9-16-33-24-12-10-21(18-23(24)29)14-17-35-25-13-11-22(19-26(25)34-15-8-5-2)20-27(28(30)31)32-6-3/h10-13,18-20H,4-9,14-17H2,1-3H3,(H,30,31)/b27-20+
InChIKeyMJMOKDYQSVWJFE-NHFJDJAPSA-N
XLogP6.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.66
H-Bond Donors ≤ 51
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

(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 25164457
(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68724153
3-[3-butoxy-4-[2-(3-butylsulfonyloxy-2-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096407
3-[3-butoxy-4-[2-(2-butylsulfonyloxy-3-methoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 173096341
2-[[3-butoxy-4-[2-(3-chloro-4-hydroxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91428034
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
CID 107692722
2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
CID 91598844
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
CID 164576661
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (CID 68602566) is (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is CCCCCOc1ccc(CCOc2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)cc1F.
What is the InChIKey of (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The InChIKey is MJMOKDYQSVWJFE-NHFJDJAPSA-N. The full InChI is InChI=1S/C28H37FO6/c1-4-7-9-16-33-24-12-10-21(18-23(24)29)14-17-35-25-13-11-22(19-26(25)34-15-8-5-2)20-27(28(30)31)32-6-3/h10-13,18-20H,4-9,14-17H2,1-3H3,(H,30,31)/b27-20+.
What are the key properties of (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 488.60 g/mol, XLogP of 6.66, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 68602566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).