4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid

C20H20O5 — CID 66748674

IUPAC4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c3c2CCCCCC3)cc1
InChIInChI=1S/C20H20O5/c21-19(22)13-7-9-14(10-8-13)25-18-12-11-17(20(23)24)15-5-3-1-2-4-6-16(15)18/h7-12H,1-6H2,(H,21,22)(H,23,24)
InChIKeyAJXUDELGPZOYDS-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.53
Rot. Bonds4

About 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid

4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid (PubChem CID 66748674) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid
PubChem CID66748674
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(=O)O)c3c2CCCCCC3)cc1
InChIInChI=1S/C20H20O5/c21-19(22)13-7-9-14(10-8-13)25-18-12-11-17(20(23)24)15-5-3-1-2-4-6-16(15)18/h7-12H,1-6H2,(H,21,22)(H,23,24)
InChIKeyAJXUDELGPZOYDS-UHFFFAOYSA-N
XLogP4.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid?
The IUPAC name of 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid (CID 66748674) is 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid.
What is the SMILES notation for 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid?
The canonical SMILES for 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid is O=C(O)c1ccc(Oc2ccc(C(=O)O)c3c2CCCCCC3)cc1.
What is the InChIKey of 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid?
The InChIKey is AJXUDELGPZOYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c21-19(22)13-7-9-14(10-8-13)25-18-12-11-17(20(23)24)15-5-3-1-2-4-6-16(15)18/h7-12H,1-6H2,(H,21,22)(H,23,24).
What are the key properties of 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid?
4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenoxy)-5,6,7,8,9,10-hexahydrobenzo[8]annulene-1-carboxylic acid is sourced from PubChem (CID 66748674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).