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

C24H26O7 — CID 135329124

IUPAC2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)=C(C)C2=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H26O7/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/h7-11H,12H2,1-6H3,(H,25,26)
InChIKeyPCRDPQCSLOJXPI-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.53
Rot. Bonds8

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

2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 135329124) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID135329124
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)=C(C)C2=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H26O7/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/h7-11H,12H2,1-6H3,(H,25,26)
InChIKeyPCRDPQCSLOJXPI-UHFFFAOYSA-N
XLogP4.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate;N-methylmethanamine
CID 142432111
2-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 10172985
2-[(3Z)-3-[[4-[[4-(dimethylamino)phenyl]methoxy]-3,5-dimethoxyphenyl]methylidene]-5,6-dimethoxy-2-methylinden-1-yl]acetic acid
CID 135329131
2-[(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 10150304
2-[(3Z)-3-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]acetic acid
CID 146478126
2-[(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 10215739
(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate
CID 146478011
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[6-methoxy-2-methyl-3-[(2,3,4-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 54456864
2-[6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 135239113
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-3H-inden-1-yl]acetic acid
CID 135329132

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid (CID 135329124) is 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)=C(C)C2=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is PCRDPQCSLOJXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/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/h7-11H,12H2,1-6H3,(H,25,26).
What are the key properties of 2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid?
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 4.53, 8 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)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 135329124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).