3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid

C34H38O4 — CID 14511576

IUPAC3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc(-c4ccc(C56CC7CC(CC(C(=O)O)(C7)C5)C6)cc4)cc1)(C3)C2
InChIInChI=1S/C34H38O4/c35-29(36)33-15-21-9-22(16-33)12-31(11-21,19-33)27-5-1-25(2-6-27)26-3-7-28(8-4-26)32-13-23-10-24(14-32)18-34(17-23,20-32)30(37)38/h1-8,21-24H,9-20H2,(H,35,36)(H,37,38)
InChIKeyFCZFCSJOORBWOX-UHFFFAOYSA-N
MW510.67 g/mol
LogP7.20
Rot. Bonds5

About 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid

3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid (PubChem CID 14511576) has the molecular formula C34H38O4 and a molecular weight of 510.67 g/mol. Its IUPAC name is 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
PubChem CID14511576
Molecular FormulaC34H38O4
Molecular Weight510.67 g/mol
Exact Mass510.28
IUPAC Name3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc(-c4ccc(C56CC7CC(CC(C(=O)O)(C7)C5)C6)cc4)cc1)(C3)C2
InChIInChI=1S/C34H38O4/c35-29(36)33-15-21-9-22(16-33)12-31(11-21,19-33)27-5-1-25(2-6-27)26-3-7-28(8-4-26)32-13-23-10-24(14-32)18-34(17-23,20-32)30(37)38/h1-8,21-24H,9-20H2,(H,35,36)(H,37,38)
InChIKeyFCZFCSJOORBWOX-UHFFFAOYSA-N
XLogP7.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
3,5-bis(4-hydroxyphenyl)adamantane-1-carboxylic acid
CID 86098572
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
CID 158928866
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid (CID 14511576) is 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(c1ccc(-c4ccc(C56CC7CC(CC(C(=O)O)(C7)C5)C6)cc4)cc1)(C3)C2.
What is the InChIKey of 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid?
The InChIKey is FCZFCSJOORBWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O4/c35-29(36)33-15-21-9-22(16-33)12-31(11-21,19-33)27-5-1-25(2-6-27)26-3-7-28(8-4-26)32-13-23-10-24(14-32)18-34(17-23,20-32)30(37)38/h1-8,21-24H,9-20H2,(H,35,36)(H,37,38).
What are the key properties of 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid?
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid has a molecular weight of 510.67 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 14511576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).