3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid

C25H22O3 — CID 57391960

IUPAC3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O3/c1-2-6-23(17-25(26)27)22-13-15-24(16-14-22)28-18-19-9-11-21(12-10-19)20-7-4-3-5-8-20/h3-5,7-16,23H,17-18H2,1H3,(H,26,27)
InChIKeySVSDEDUBFFMJKW-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.51
Rot. Bonds7

About 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 57391960) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID57391960
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O3/c1-2-6-23(17-25(26)27)22-13-15-24(16-14-22)28-18-19-9-11-21(12-10-19)20-7-4-3-5-8-20/h3-5,7-16,23H,17-18H2,1H3,(H,26,27)
InChIKeySVSDEDUBFFMJKW-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.51
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

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
3-[4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylsulfanylhex-4-ynamide
CID 143106368
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid (CID 57391960) is 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is SVSDEDUBFFMJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c1-2-6-23(17-25(26)27)22-13-15-24(16-14-22)28-18-19-9-11-21(12-10-19)20-7-4-3-5-8-20/h3-5,7-16,23H,17-18H2,1H3,(H,26,27).
What are the key properties of 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 370.45 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 57391960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).