3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid

C32H26O3S2 — CID 10301725

IUPAC3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(-c3cccs3)cc2)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C32H26O3S2/c33-32(34)18-7-23-5-16-28(17-6-23)35-20-19-29(24-8-12-26(13-9-24)30-3-1-21-36-30)25-10-14-27(15-11-25)31-4-2-22-37-31/h1-6,8-17,19,21-22H,7,18,20H2,(H,33,34)
InChIKeyZPSDZTQADYYEOP-UHFFFAOYSA-N
MW522.69 g/mol
LogP8.67
Rot. Bonds10

About 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid

3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid (PubChem CID 10301725) has the molecular formula C32H26O3S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid
PubChem CID10301725
Molecular FormulaC32H26O3S2
Molecular Weight522.69 g/mol
Exact Mass522.13
IUPAC Name3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC=C(c2ccc(-c3cccs3)cc2)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C32H26O3S2/c33-32(34)18-7-23-5-16-28(17-6-23)35-20-19-29(24-8-12-26(13-9-24)30-3-1-21-36-30)25-10-14-27(15-11-25)31-4-2-22-37-31/h1-6,8-17,19,21-22H,7,18,20H2,(H,33,34)
InChIKeyZPSDZTQADYYEOP-UHFFFAOYSA-N
XLogP8.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
1-pyrrolidin-1-yl-3-(4-thiophen-2-ylphenyl)propan-1-one
CID 155529982
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
3-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]propanoic acid
CID 10202868
4-[1-[(4-thiophen-2-ylphenyl)methyl]azetidin-3-yl]oxybenzoic acid
CID 167900776
2-(4-thiophen-2-ylphenyl)acetaldehyde
CID 87498538
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 123606799

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid (CID 10301725) is 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC=C(c2ccc(-c3cccs3)cc2)c2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid?
The InChIKey is ZPSDZTQADYYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O3S2/c33-32(34)18-7-23-5-16-28(17-6-23)35-20-19-29(24-8-12-26(13-9-24)30-3-1-21-36-30)25-10-14-27(15-11-25)31-4-2-22-37-31/h1-6,8-17,19,21-22H,7,18,20H2,(H,33,34).
What are the key properties of 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid?
3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid has a molecular weight of 522.69 g/mol, XLogP of 8.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-bis(4-thiophen-2-ylphenyl)prop-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10301725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).