3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid

C28H32O3 — CID 67572940

IUPAC3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCC)c1
InChIInChI=1S/C28H32O3/c1-3-10-31-26-14-21(23-6-5-7-24(27(29)30)22(23)4-2)8-9-25(26)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20H,2-3,10-13,15-17H2,1H3,(H,29,30)
InChIKeyRMDKUVANHMPGQZ-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.95
Rot. Bonds7

About 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid

3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid (PubChem CID 67572940) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid.

Molecular Properties

Compound Name3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid
PubChem CID67572940
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid
SMILESC=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCC)c1
InChIInChI=1S/C28H32O3/c1-3-10-31-26-14-21(23-6-5-7-24(27(29)30)22(23)4-2)8-9-25(26)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20H,2-3,10-13,15-17H2,1H3,(H,29,30)
InChIKeyRMDKUVANHMPGQZ-UHFFFAOYSA-N
XLogP6.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid?
The IUPAC name of 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid (CID 67572940) is 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid.
What is the SMILES notation for 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid?
The canonical SMILES for 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid is C=Cc1c(C(=O)O)cccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)c(OCCC)c1.
What is the InChIKey of 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid?
The InChIKey is RMDKUVANHMPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-3-10-31-26-14-21(23-6-5-7-24(27(29)30)22(23)4-2)8-9-25(26)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-9,14,18-20H,2-3,10-13,15-17H2,1H3,(H,29,30).
What are the key properties of 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid?
3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid has a molecular weight of 416.56 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)-3-propoxyphenyl]-2-ethenylbenzoic acid is sourced from PubChem (CID 67572940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).