3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid

C17H16O4 — CID 66418341

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCC1Cc2ccccc21
InChIInChI=1S/C17H16O4/c1-20-15-7-6-12(17(18)19)9-16(15)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,18,19)
InChIKeySPQZGNICAIWDGW-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.11
Rot. Bonds5

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid (PubChem CID 66418341) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
PubChem CID66418341
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCC1Cc2ccccc21
InChIInChI=1S/C17H16O4/c1-20-15-7-6-12(17(18)19)9-16(15)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,18,19)
InChIKeySPQZGNICAIWDGW-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-methoxybenzoate
CID 104784291
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
CID 82003693
4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-3-methoxybenzoic acid
CID 154740041
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3,4-dimethoxybenzoic acid;methanol
CID 144580050
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
CID 60811453
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)benzoic acid
CID 66416936
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
CID 83145829
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid (CID 66418341) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid?
The InChIKey is SPQZGNICAIWDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-15-7-6-12(17(18)19)9-16(15)21-10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13H,8,10H2,1H3,(H,18,19).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 66418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).