2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid

C16H12Cl2O3 — CID 66418533

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H12Cl2O3/c17-11-6-13(16(19)20)15(14(18)7-11)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8H2,(H,19,20)
InChIKeyJCAMGOPRIUZRIU-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.41
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid (PubChem CID 66418533) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
PubChem CID66418533
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H12Cl2O3/c17-11-6-13(16(19)20)15(14(18)7-11)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8H2,(H,19,20)
InChIKeyJCAMGOPRIUZRIU-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
CID 115955855
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine
CID 66394290
3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxybenzoic acid
CID 66418341
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199147
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-difluorophenyl]methanol
CID 79887800
3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid (CID 66418533) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid?
The InChIKey is JCAMGOPRIUZRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-11-6-13(16(19)20)15(14(18)7-11)21-8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8H2,(H,19,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid has a molecular weight of 323.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 66418533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).