2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid

C25H28O2 — CID 68584776

IUPAC2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCC(C3CC4C=CC3C4)CC2)c2ccccc12
InChIInChI=1S/C25H28O2/c26-25(27)15-20-11-12-22(23-4-2-1-3-21(20)23)17-7-9-18(10-8-17)24-14-16-5-6-19(24)13-16/h1-6,11-12,16-19,24H,7-10,13-15H2,(H,26,27)
InChIKeyLOJDQWVYBBAVFE-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.95
Rot. Bonds4

About 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid

2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid (PubChem CID 68584776) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid
PubChem CID68584776
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1ccc(C2CCC(C3CC4C=CC3C4)CC2)c2ccccc12
InChIInChI=1S/C25H28O2/c26-25(27)15-20-11-12-22(23-4-2-1-3-21(20)23)17-7-9-18(10-8-17)24-14-16-5-6-19(24)13-16/h1-6,11-12,16-19,24H,7-10,13-15H2,(H,26,27)
InChIKeyLOJDQWVYBBAVFE-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid with MolForge

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
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CID 94391
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CID 72158
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CID 76977
2-(Naphthalen-1-yl)propanoic acid
CID 122752
(+-)-Cicloprofen
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5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
2-(2-Isopropyl-5-indanyl)propionic acid
CID 68769
4-(9,10-Dihydrophenanthren-2-yl)butanoic acid
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Nafcaproic Acid
CID 14144

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid (CID 68584776) is 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid is O=C(O)Cc1ccc(C2CCC(C3CC4C=CC3C4)CC2)c2ccccc12.
What is the InChIKey of 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid?
The InChIKey is LOJDQWVYBBAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c26-25(27)15-20-11-12-22(23-4-2-1-3-21(20)23)17-7-9-18(10-8-17)24-14-16-5-6-19(24)13-16/h1-6,11-12,16-19,24H,7-10,13-15H2,(H,26,27).
What are the key properties of 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid?
2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 68584776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).