4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid

C27H28O4 — CID 67832924

IUPAC4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
SMILESC=CCc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-2-3-20-4-5-22(26(30)31-23-8-6-21(7-9-23)25(28)29)13-24(20)27-14-17-10-18(15-27)12-19(11-17)16-27/h2,4-9,13,17-19H,1,3,10-12,14-16H2,(H,28,29)
InChIKeyFTLSCSNCTWNRHC-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.80
Rot. Bonds6

About 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid

4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid (PubChem CID 67832924) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
PubChem CID67832924
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
SMILESC=CCc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O4/c1-2-3-20-4-5-22(26(30)31-23-8-6-21(7-9-23)25(28)29)13-24(20)27-14-17-10-18(15-27)12-19(11-17)16-27/h2,4-9,13,17-19H,1,3,10-12,14-16H2,(H,28,29)
InChIKeyFTLSCSNCTWNRHC-UHFFFAOYSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid?
The IUPAC name of 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid (CID 67832924) is 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid?
The canonical SMILES for 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid is C=CCc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid?
The InChIKey is FTLSCSNCTWNRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-2-3-20-4-5-22(26(30)31-23-8-6-21(7-9-23)25(28)29)13-24(20)27-14-17-10-18(15-27)12-19(11-17)16-27/h2,4-9,13,17-19H,1,3,10-12,14-16H2,(H,28,29).
What are the key properties of 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid?
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid is sourced from PubChem (CID 67832924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).