3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid

C23H22O5 — CID 66858506

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
SMILESCOc1ccc(CCOc2cccc(-c3cccc(C(=O)O)c3)c2)cc1OC
InChIInChI=1S/C23H22O5/c1-26-21-10-9-16(13-22(21)27-2)11-12-28-20-8-4-6-18(15-20)17-5-3-7-19(14-17)23(24)25/h3-10,13-15H,11-12H2,1-2H3,(H,24,25)
InChIKeyNFUWVMUPPRLHON-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.69
Rot. Bonds8

About 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid

3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid (PubChem CID 66858506) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
PubChem CID66858506
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
SMILESCOc1ccc(CCOc2cccc(-c3cccc(C(=O)O)c3)c2)cc1OC
InChIInChI=1S/C23H22O5/c1-26-21-10-9-16(13-22(21)27-2)11-12-28-20-8-4-6-18(15-20)17-5-3-7-19(14-17)23(24)25/h3-10,13-15H,11-12H2,1-2H3,(H,24,25)
InChIKeyNFUWVMUPPRLHON-UHFFFAOYSA-N
XLogP4.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-naphthalen-2-ylethoxy)benzoic acid
CID 139922082
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-4-morpholin-4-ylquinazolin-6-yl]benzamide
CID 11214463
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]-N-ethylbenzamide
CID 58103445
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701
2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-(3-nitrophenyl)pyridine
CID 66858018
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid (CID 66858506) is 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid is COc1ccc(CCOc2cccc(-c3cccc(C(=O)O)c3)c2)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid?
The InChIKey is NFUWVMUPPRLHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-26-21-10-9-16(13-22(21)27-2)11-12-28-20-8-4-6-18(15-20)17-5-3-7-19(14-17)23(24)25/h3-10,13-15H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid?
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid has a molecular weight of 378.42 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 66858506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).