(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid

C25H31ClO6 — CID 68601187

IUPAC(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(/OCC)C(=O)O)ccc1OCCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C25H31ClO6/c1-4-7-13-31-23-16-19(17-24(25(27)28)30-6-3)9-11-22(23)32-14-12-18-8-10-21(29-5-2)20(26)15-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,27,28)/b24-17+
InChIKeyDFQDGKDAOGXBFE-JJIBRWJFSA-N
MW462.97 g/mol
LogP6.00
Rot. Bonds14

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

(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 68601187) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
PubChem CID68601187
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Name(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(/OCC)C(=O)O)ccc1OCCc1ccc(OCC)c(Cl)c1
InChIInChI=1S/C25H31ClO6/c1-4-7-13-31-23-16-19(17-24(25(27)28)30-6-3)9-11-22(23)32-14-12-18-8-10-21(29-5-2)20(26)15-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,27,28)/b24-17+
InChIKeyDFQDGKDAOGXBFE-JJIBRWJFSA-N
XLogP6.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid (CID 68601187) is (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is CCCCOc1cc(/C=C(/OCC)C(=O)O)ccc1OCCc1ccc(OCC)c(Cl)c1.
What is the InChIKey of (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
The InChIKey is DFQDGKDAOGXBFE-JJIBRWJFSA-N. The full InChI is InChI=1S/C25H31ClO6/c1-4-7-13-31-23-16-19(17-24(25(27)28)30-6-3)9-11-22(23)32-14-12-18-8-10-21(29-5-2)20(26)15-18/h8-11,15-17H,4-7,12-14H2,1-3H3,(H,27,28)/b24-17+.
What are the key properties of (E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid?
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 462.97 g/mol, XLogP of 6.00, 14 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-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 68601187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).