3-(4-phenylmethoxyphenyl)hex-4-ynoic acid

C19H18O3 — CID 57400636

IUPAC3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21)
InChIKeyBWNUPVDPQMJAFP-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.85
Rot. Bonds6

About 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid

3-(4-phenylmethoxyphenyl)hex-4-ynoic acid (PubChem CID 57400636) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
PubChem CID57400636
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21)
InChIKeyBWNUPVDPQMJAFP-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Phenprocoumon
CID 54680692
Fenoprofen
CID 3342
4-Methoxyphenylacetic Acid
CID 7690
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
Anisyl phenylacetate
CID 7599
LT175
CID 11483970
p-Tolyl laurate
CID 61434
Benzeneacetic acid, 4-ethoxy-
CID 78631
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]tetrahydrofuran-2-one
CID 384869
Amg-837
CID 46854655

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The IUPAC name of 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid (CID 57400636) is 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The InChIKey is BWNUPVDPQMJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21).
What are the key properties of 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
3-(4-phenylmethoxyphenyl)hex-4-ynoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)hex-4-ynoic acid is sourced from PubChem (CID 57400636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).