6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid

C28H28O4 — CID 70476258

IUPAC6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid
SMILESCCOc1ccc(C(C)(C)C#CC(CC(=O)O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C28H28O4/c1-4-31-24-15-13-23(14-16-24)28(2,3)18-17-22(20-27(29)30)21-9-8-12-26(19-21)32-25-10-6-5-7-11-25/h5-16,19,22H,4,20H2,1-3H3,(H,29,30)
InChIKeyQNQCJEDGVWPHSD-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.42
Rot. Bonds8

About 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid

6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid (PubChem CID 70476258) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid
PubChem CID70476258
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid
SMILESCCOc1ccc(C(C)(C)C#CC(CC(=O)O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C28H28O4/c1-4-31-24-15-13-23(14-16-24)28(2,3)18-17-22(20-27(29)30)21-9-8-12-26(19-21)32-25-10-6-5-7-11-25/h5-16,19,22H,4,20H2,1-3H3,(H,29,30)
InChIKeyQNQCJEDGVWPHSD-UHFFFAOYSA-N
XLogP6.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-3-methyl-1-(3-phenoxyphenyl)butan-2-ol
CID 68720967
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
(2S)-2-[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile
CID 67877867
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592202
2-chloroacetic acid;ethoxybenzene
CID 174963019
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
2-(3-ethoxyphenyl)-4-oxopentanenitrile
CID 175669256
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid?
The IUPAC name of 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid (CID 70476258) is 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid.
What is the SMILES notation for 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid?
The canonical SMILES for 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid is CCOc1ccc(C(C)(C)C#CC(CC(=O)O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid?
The InChIKey is QNQCJEDGVWPHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4/c1-4-31-24-15-13-23(14-16-24)28(2,3)18-17-22(20-27(29)30)21-9-8-12-26(19-21)32-25-10-6-5-7-11-25/h5-16,19,22H,4,20H2,1-3H3,(H,29,30).
What are the key properties of 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid?
6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid has a molecular weight of 428.53 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-6-methyl-3-(3-phenoxyphenyl)hept-4-ynoic acid is sourced from PubChem (CID 70476258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).