4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid

C22H22O3 — CID 58420581

IUPAC4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cc1
InChIInChI=1S/C22H22O3/c23-20(15-7-9-17(10-8-15)22(24)25)13-14-11-18-5-1-3-16-4-2-6-19(12-14)21(16)18/h7-12,16H,1-6,13H2,(H,24,25)
InChIKeyVYNZKVNCCQYIFU-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.57
Rot. Bonds4

About 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid

4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid (PubChem CID 58420581) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid
PubChem CID58420581
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cc1
InChIInChI=1S/C22H22O3/c23-20(15-7-9-17(10-8-15)22(24)25)13-14-11-18-5-1-3-16-4-2-6-19(12-14)21(16)18/h7-12,16H,1-6,13H2,(H,24,25)
InChIKeyVYNZKVNCCQYIFU-UHFFFAOYSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid?
The IUPAC name of 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid (CID 58420581) is 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid.
What is the SMILES notation for 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid?
The canonical SMILES for 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid is O=C(O)c1ccc(C(=O)Cc2cc3c4c(c2)CCCC4CCC3)cc1.
What is the InChIKey of 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid?
The InChIKey is VYNZKVNCCQYIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c23-20(15-7-9-17(10-8-15)22(24)25)13-14-11-18-5-1-3-16-4-2-6-19(12-14)21(16)18/h7-12,16H,1-6,13H2,(H,24,25).
What are the key properties of 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid?
4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)acetyl]benzoic acid is sourced from PubChem (CID 58420581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).