4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid

C24H24O4 — CID 67519895

IUPAC4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid
SMILESO=C(O)c1ccc(C2C3CC4CC(C3)CC2(c2ccc(C(=O)O)cc2)C4)cc1
InChIInChI=1S/C24H24O4/c25-22(26)17-3-1-16(2-4-17)21-19-10-14-9-15(11-19)13-24(21,12-14)20-7-5-18(6-8-20)23(27)28/h1-8,14-15,19,21H,9-13H2,(H,25,26)(H,27,28)
InChIKeyDSQLEWGKFFWQKM-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.94
Rot. Bonds4

About 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid

4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid (PubChem CID 67519895) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid
PubChem CID67519895
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid
SMILESO=C(O)c1ccc(C2C3CC4CC(C3)CC2(c2ccc(C(=O)O)cc2)C4)cc1
InChIInChI=1S/C24H24O4/c25-22(26)17-3-1-16(2-4-17)21-19-10-14-9-15(11-19)13-24(21,12-14)20-7-5-18(6-8-20)23(27)28/h1-8,14-15,19,21H,9-13H2,(H,25,26)(H,27,28)
InChIKeyDSQLEWGKFFWQKM-UHFFFAOYSA-N
XLogP4.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
CID 67828856
4-(adamantane-2-carbonyloxy)benzoic acid
CID 90679188
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024
cobalt;nickel;terephthalic acid
CID 175016500
4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
4-[(1R,2S)-2-phenylcyclopropyl]benzoic acid
CID 138543180
terephthalic acid
CID 160582437
4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
CID 140688673
4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
CID 24771373
1-(2-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)ethanone
CID 59686917
4-[[1-(1-adamantyl)-2-(4-carboxyphenoxy)-2-adamantyl]oxy]benzoic acid
CID 67520649

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid (CID 67519895) is 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid is O=C(O)c1ccc(C2C3CC4CC(C3)CC2(c2ccc(C(=O)O)cc2)C4)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid?
The InChIKey is DSQLEWGKFFWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c25-22(26)17-3-1-16(2-4-17)21-19-10-14-9-15(11-19)13-24(21,12-14)20-7-5-18(6-8-20)23(27)28/h1-8,14-15,19,21H,9-13H2,(H,25,26)(H,27,28).
What are the key properties of 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid?
4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid has a molecular weight of 376.45 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-2-adamantyl]benzoic acid is sourced from PubChem (CID 67519895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).