(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid

C30H26O3 — CID 67569703

IUPAC(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26O3/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22-23H2,(H,31,32)/b21-18+
InChIKeyWVODOUNYLFJUIS-DYTRJAOYSA-N
MW434.54 g/mol
LogP6.59
Rot. Bonds9

About (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 67569703) has the molecular formula C30H26O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
PubChem CID67569703
Molecular FormulaC30H26O3
Molecular Weight434.54 g/mol
Exact Mass434.19
IUPAC Name(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H26O3/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22-23H2,(H,31,32)/b21-18+
InChIKeyWVODOUNYLFJUIS-DYTRJAOYSA-N
XLogP6.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;(E)-3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 175052952
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
CID 54073970
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
1,1'-biphenyl;3-[4-(6-hydroxyhexoxy)phenyl]prop-2-enoic acid
CID 175055126
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid (CID 67569703) is (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is WVODOUNYLFJUIS-DYTRJAOYSA-N. The full InChI is InChI=1S/C30H26O3/c31-29(32)21-18-24-16-19-28(20-17-24)33-23-22-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-21H,22-23H2,(H,31,32)/b21-18+.
What are the key properties of (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 434.54 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67569703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).