4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid

C26H28O5 — CID 171715332

IUPAC4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CCc2ccc(CCc3ccc(C(=O)O)c(OC)c3)cc2)cc(OC)c1
InChIInChI=1S/C26H28O5/c1-29-22-14-21(15-23(17-22)30-2)11-9-19-6-4-18(5-7-19)8-10-20-12-13-24(26(27)28)25(16-20)31-3/h4-7,12-17H,8-11H2,1-3H3,(H,27,28)
InChIKeyIRSQOXZYXIDAMM-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.98
Rot. Bonds10

About 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid

4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid (PubChem CID 171715332) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
PubChem CID171715332
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CCc2ccc(CCc3ccc(C(=O)O)c(OC)c3)cc2)cc(OC)c1
InChIInChI=1S/C26H28O5/c1-29-22-14-21(15-23(17-22)30-2)11-9-19-6-4-18(5-7-19)8-10-20-12-13-24(26(27)28)25(16-20)31-3/h4-7,12-17H,8-11H2,1-3H3,(H,27,28)
InChIKeyIRSQOXZYXIDAMM-UHFFFAOYSA-N
XLogP4.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
CID 175639760
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
CID 171715670
4-ethyl-2-methoxybenzoic acid
CID 18687349
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
1,3-dimethoxy-5-[2-[4-[2-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172871269
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid (CID 171715332) is 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid is COc1cc(CCc2ccc(CCc3ccc(C(=O)O)c(OC)c3)cc2)cc(OC)c1.
What is the InChIKey of 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid?
The InChIKey is IRSQOXZYXIDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-29-22-14-21(15-23(17-22)30-2)11-9-19-6-4-18(5-7-19)8-10-20-12-13-24(26(27)28)25(16-20)31-3/h4-7,12-17H,8-11H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid?
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 171715332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).