4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid

C27H26O4 — CID 10112471

IUPAC4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
SMILESCOc1ccc(C(=O)C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26O4/c1-31-25-9-7-22(24(28)8-4-17-2-5-21(6-3-17)26(29)30)13-23(25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-7,9,13,18-20H,10-12,14-16H2,1H3,(H,29,30)
InChIKeyODKNOSQIGMYFDP-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.10
Rot. Bonds4

About 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid

4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid (PubChem CID 10112471) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
PubChem CID10112471
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
SMILESCOc1ccc(C(=O)C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26O4/c1-31-25-9-7-22(24(28)8-4-17-2-5-21(6-3-17)26(29)30)13-23(25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-7,9,13,18-20H,10-12,14-16H2,1H3,(H,29,30)
InChIKeyODKNOSQIGMYFDP-UHFFFAOYSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 66755533
CID 66755533
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
4-[2-[3-(1-adamantyl)-4-[1-(1-methoxyethoxy)ethyl]phenyl]ethynyl]benzoic acid
CID 19063007
4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
CID 101356326
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
5-[[3-(1-adamantyl)-4-methoxyphenyl]sulfanylmethyl]thiophene-3-carboxylic acid
CID 19068264
methyl 4-[2-[3-(1-adamantyl)-4-(cyclopropylmethoxy)phenyl]ethynyl]benzoate
CID 19063023
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
3-[5-(1-adamantyl)-2-methoxyphenyl]-3-methyl-2H-1-benzofuran-5-carboxylic acid
CID 67598085
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid (CID 10112471) is 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid is COc1ccc(C(=O)C#Cc2ccc(C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid?
The InChIKey is ODKNOSQIGMYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-31-25-9-7-22(24(28)8-4-17-2-5-21(6-3-17)26(29)30)13-23(25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-3,5-7,9,13,18-20H,10-12,14-16H2,1H3,(H,29,30).
What are the key properties of 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid?
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid has a molecular weight of 414.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid is sourced from PubChem (CID 10112471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).