2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid

C23H20O2 — CID 87506304

IUPAC2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CC3C=CC2C3)c2cc3ccccc3cc2c1
InChIInChI=1S/C23H20O2/c24-23(25)11-15-8-19-12-16-3-1-2-4-17(16)13-21(19)22(10-15)20-9-14-5-6-18(20)7-14/h1-6,8,10,12-14,18,20H,7,9,11H2,(H,24,25)
InChIKeyCFTDZDPRVLXNON-UHFFFAOYSA-N
MW328.41 g/mol
LogP5.30
Rot. Bonds3

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

2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid (PubChem CID 87506304) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid
PubChem CID87506304
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid
SMILESO=C(O)Cc1cc(C2CC3C=CC2C3)c2cc3ccccc3cc2c1
InChIInChI=1S/C23H20O2/c24-23(25)11-15-8-19-12-16-3-1-2-4-17(16)13-21(19)22(10-15)20-9-14-5-6-18(20)7-14/h1-6,8,10,12-14,18,20H,7,9,11H2,(H,24,25)
InChIKeyCFTDZDPRVLXNON-UHFFFAOYSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid (CID 87506304) is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid is O=C(O)Cc1cc(C2CC3C=CC2C3)c2cc3ccccc3cc2c1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid?
The InChIKey is CFTDZDPRVLXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c24-23(25)11-15-8-19-12-16-3-1-2-4-17(16)13-21(19)22(10-15)20-9-14-5-6-18(20)7-14/h1-6,8,10,12-14,18,20H,7,9,11H2,(H,24,25).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid?
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid has a molecular weight of 328.41 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-2-yl]acetic acid is sourced from PubChem (CID 87506304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).