2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C18H22O5 — CID 66899180

IUPAC2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1cc(C2C3C=CC(C3)C2CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22O5/c1-21-14-7-12(8-15(22-2)18(14)23-3)17-11-5-4-10(6-11)13(17)9-16(19)20/h4-5,7-8,10-11,13,17H,6,9H2,1-3H3,(H,19,20)
InChIKeyDQRVBRADVCJUIH-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.09
Rot. Bonds6

About 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 66899180) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID66899180
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESCOc1cc(C2C3C=CC(C3)C2CC(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22O5/c1-21-14-7-12(8-15(22-2)18(14)23-3)17-11-5-4-10(6-11)13(17)9-16(19)20/h4-5,7-8,10-11,13,17H,6,9H2,1-3H3,(H,19,20)
InChIKeyDQRVBRADVCJUIH-UHFFFAOYSA-N
XLogP3.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 67143346
2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898843
3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 68970231
dimethyl (1S,2S,3R,4R)-3,4-bis(3,4,5-trimethoxyphenyl)cyclobutane-1,2-dicarboxylate
CID 122215201
2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899005
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
2-aminoacetic acid;1,2,3-trimethoxy-5-[(2-methylcyclopropyl)methyl]benzene
CID 67301313
3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90790124
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
(1S,4R)-4-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-ol
CID 122393732

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 66899180) is 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is COc1cc(C2C3C=CC(C3)C2CC(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is DQRVBRADVCJUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-21-14-7-12(8-15(22-2)18(14)23-3)17-11-5-4-10(6-11)13(17)9-16(19)20/h4-5,7-8,10-11,13,17H,6,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 66899180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).