(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid

C20H22O4 — CID 22680088

IUPAC(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCCCc1ccccc1
InChIInChI=1S/C20H22O4/c1-2-23-19-15-17(11-13-20(21)22)10-12-18(19)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3,(H,21,22)/b13-11+
InChIKeySLKKBWXBEXMGCE-ACCUITESSA-N
MW326.39 g/mol
LogP4.19
Rot. Bonds9

About (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 22680088) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
PubChem CID22680088
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OCCCc1ccccc1
InChIInChI=1S/C20H22O4/c1-2-23-19-15-17(11-13-20(21)22)10-12-18(19)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3,(H,21,22)/b13-11+
InChIKeySLKKBWXBEXMGCE-ACCUITESSA-N
XLogP4.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
N-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methylidene]hydroxylamine
CID 20985165
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid (CID 22680088) is (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OCCCc1ccccc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is SLKKBWXBEXMGCE-ACCUITESSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-23-19-15-17(11-13-20(21)22)10-12-18(19)24-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13,15H,2,6,9,14H2,1H3,(H,21,22)/b13-11+.
What are the key properties of (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22680088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).