2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid

C24H28O7 — CID 135329132

IUPAC2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)O
InChIInChI=1S/C24H28O7/c1-13-15(7-14-8-21(29-4)24(31-6)22(9-14)30-5)17-10-19(27-2)20(28-3)11-18(17)16(13)12-23(25)26/h8-11,15H,7,12H2,1-6H3,(H,25,26)
InChIKeyCLNVBCKHLCQVAT-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.32
Rot. Bonds9

About 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid

2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid (PubChem CID 135329132) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid
PubChem CID135329132
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)O
InChIInChI=1S/C24H28O7/c1-13-15(7-14-8-21(29-4)24(31-6)22(9-14)30-5)17-10-19(27-2)20(28-3)11-18(17)16(13)12-23(25)26/h8-11,15H,7,12H2,1-6H3,(H,25,26)
InChIKeyCLNVBCKHLCQVAT-UHFFFAOYSA-N
XLogP4.32
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
2-aminoacetic acid;1,2,3-trimethoxy-5-[(2-methylcyclopropyl)methyl]benzene
CID 67301313
2-[3-[(3,5-dimethoxy-4-methylphenyl)methyl]-6-fluoro-2-methyl-3H-inden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 145107216
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid
CID 19858435
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
[2-(3,4,5-trimethoxyphenyl)acetyl] piperidine-2-carboxylate
CID 23224708
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-[2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]phenyl]acetic acid
CID 119218478

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid (CID 135329132) is 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid is COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)O.
What is the InChIKey of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid?
The InChIKey is CLNVBCKHLCQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-13-15(7-14-8-21(29-4)24(31-6)22(9-14)30-5)17-10-19(27-2)20(28-3)11-18(17)16(13)12-23(25)26/h8-11,15H,7,12H2,1-6H3,(H,25,26).
What are the key properties of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid?
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid has a molecular weight of 428.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid is sourced from PubChem (CID 135329132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).