3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H20O5 — CID 90790124

IUPAC3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(OC)c(C2C3C=CC(C3)C2C(=O)O)cc1OC
InChIInChI=1S/C17H20O5/c1-20-12-8-14(22-3)13(21-2)7-11(12)15-9-4-5-10(6-9)16(15)17(18)19/h4-5,7-10,15-16H,6H2,1-3H3,(H,18,19)
InChIKeyBGGPRFBPQULTDP-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.70
Rot. Bonds5

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

3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 90790124) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID90790124
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(OC)c(C2C3C=CC(C3)C2C(=O)O)cc1OC
InChIInChI=1S/C17H20O5/c1-20-12-8-14(22-3)13(21-2)7-11(12)15-9-4-5-10(6-9)16(15)17(18)19/h4-5,7-10,15-16H,6H2,1-3H3,(H,18,19)
InChIKeyBGGPRFBPQULTDP-UHFFFAOYSA-N
XLogP2.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.70
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

(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54282462
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
1-[2-(2,4,5-trimethoxyphenyl)cyclopropyl]ethanone
CID 43150256
(1R,2S,3R,4S)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51426046

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 90790124) is 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc(OC)c(C2C3C=CC(C3)C2C(=O)O)cc1OC.
What is the InChIKey of 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BGGPRFBPQULTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-20-12-8-14(22-3)13(21-2)7-11(12)15-9-4-5-10(6-9)16(15)17(18)19/h4-5,7-10,15-16H,6H2,1-3H3,(H,18,19).
What are the key properties of 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 90790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).