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

C28H32O7 — CID 175639760

IUPAC4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CCc2cc(OC)cc(CCc3ccc(C(=O)O)c(OC)c3)c2OC)cc(OC)c1
InChIInChI=1S/C28H32O7/c1-31-22-12-19(13-23(17-22)32-2)7-10-21-16-24(33-3)15-20(27(21)35-5)9-6-18-8-11-25(28(29)30)26(14-18)34-4/h8,11-17H,6-7,9-10H2,1-5H3,(H,29,30)
InChIKeyIBAFNLSYEHPTML-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.00
Rot. Bonds12

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

4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid (PubChem CID 175639760) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
PubChem CID175639760
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CCc2cc(OC)cc(CCc3ccc(C(=O)O)c(OC)c3)c2OC)cc(OC)c1
InChIInChI=1S/C28H32O7/c1-31-22-12-19(13-23(17-22)32-2)7-10-21-16-24(33-3)15-20(27(21)35-5)9-6-18-8-11-25(28(29)30)26(14-18)34-4/h8,11-17H,6-7,9-10H2,1-5H3,(H,29,30)
InChIKeyIBAFNLSYEHPTML-UHFFFAOYSA-N
XLogP5.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

4-[2-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoic acid
CID 171715332
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]phenyl]ethyl]-2-methoxybenzoate
CID 171715670
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
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
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
1-(3,5-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxyphenyl]ethane-1,2-dione
CID 172869648
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid (CID 175639760) is 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid is COc1cc(CCc2cc(OC)cc(CCc3ccc(C(=O)O)c(OC)c3)c2OC)cc(OC)c1.
What is the InChIKey of 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid?
The InChIKey is IBAFNLSYEHPTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-31-22-12-19(13-23(17-22)32-2)7-10-21-16-24(33-3)15-20(27(21)35-5)9-6-18-8-11-25(28(29)30)26(14-18)34-4/h8,11-17H,6-7,9-10H2,1-5H3,(H,29,30).
What are the key properties of 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid?
4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(3,5-dimethoxyphenyl)ethyl]-2,5-dimethoxyphenyl]ethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 175639760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).