4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid

C27H30O6 — CID 171715341

IUPAC4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C27H30O6/c1-30-23-14-19(6-5-18-9-11-22(12-10-18)27(28)29)13-20(15-23)7-8-21-16-24(31-2)26(33-4)25(17-21)32-3/h9-17H,5-8H2,1-4H3,(H,28,29)
InChIKeyYRPXNHIZAWTDSS-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.99
Rot. Bonds11

About 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid

4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid (PubChem CID 171715341) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
PubChem CID171715341
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
SMILESCOc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C27H30O6/c1-30-23-14-19(6-5-18-9-11-22(12-10-18)27(28)29)13-20(15-23)7-8-21-16-24(31-2)26(33-4)25(17-21)32-3/h9-17H,5-8H2,1-4H3,(H,28,29)
InChIKeyYRPXNHIZAWTDSS-UHFFFAOYSA-N
XLogP4.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
4-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715350
1,2,3-trimethoxy-5-[2-[3-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 171715581
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
CID 175639760
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
1-(3,4-dimethoxyphenyl)-2-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenyl]ethane-1,2-dione
CID 172869342

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid (CID 171715341) is 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid is COc1cc(CCc2ccc(C(=O)O)cc2)cc(CCc2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
The InChIKey is YRPXNHIZAWTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-30-23-14-19(6-5-18-9-11-22(12-10-18)27(28)29)13-20(15-23)7-8-21-16-24(31-2)26(33-4)25(17-21)32-3/h9-17H,5-8H2,1-4H3,(H,28,29).
What are the key properties of 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid?
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid has a molecular weight of 450.53 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 171715341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).