2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid

C27H28O3 — CID 67663521

IUPAC2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid
SMILESCOc1ccc(C(C#Cc2ccccc2C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H28O3/c1-30-23-9-6-22(7-10-23)25(11-8-21-4-2-3-5-24(21)26(28)29)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-7,9-10,18-20,25H,12-17H2,1H3,(H,28,29)
InChIKeyDGYGNNQANHDTPJ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.75
Rot. Bonds4

About 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid

2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid (PubChem CID 67663521) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid
PubChem CID67663521
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid
SMILESCOc1ccc(C(C#Cc2ccccc2C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H28O3/c1-30-23-9-6-22(7-10-23)25(11-8-21-4-2-3-5-24(21)26(28)29)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-7,9-10,18-20,25H,12-17H2,1H3,(H,28,29)
InChIKeyDGYGNNQANHDTPJ-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-adamantyl-(4-methoxyphenyl)methanol
CID 7064962
1-(1,3-diphenylprop-2-ynyl)adamantane
CID 175895400
N-[(1R)-1-(1-adamantyl)-2-(4-methoxyanilino)-2-oxoethyl]benzamide
CID 7482121
N-[1-(1-adamantyl)ethyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4060319
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
2-[2-[3-(1-adamantyl)-4-(2-ethoxy-2-methoxyethyl)phenyl]ethynyl]benzoic acid
CID 67626989
2-[2-[2-(4-acetyloxybutoxy)-3-(1-adamantyl)phenyl]ethynyl]benzoic acid
CID 67627461
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
2-[2-[3-(1-adamantyl)-4-(3-hydroxy-2-methylpropoxy)phenyl]ethynyl]benzoic acid
CID 67627594
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid?
The IUPAC name of 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid (CID 67663521) is 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid is COc1ccc(C(C#Cc2ccccc2C(=O)O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid?
The InChIKey is DGYGNNQANHDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-30-23-9-6-22(7-10-23)25(11-8-21-4-2-3-5-24(21)26(28)29)27-15-18-12-19(16-27)14-20(13-18)17-27/h2-7,9-10,18-20,25H,12-17H2,1H3,(H,28,29).
What are the key properties of 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid?
2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid has a molecular weight of 400.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-3-(4-methoxyphenyl)prop-1-ynyl]benzoic acid is sourced from PubChem (CID 67663521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).