1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid

C29H30O3 — CID 170280475

IUPAC1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(C)c1C
InChIInChI=1S/C29H30O3/c1-18-12-23(13-19(2)20(18)3)27-9-8-25(29(10-11-29)28(30)31)14-24(27)17-32-26-15-21-6-4-5-7-22(21)16-26/h4-9,12-14,26H,10-11,15-17H2,1-3H3,(H,30,31)
InChIKeyNNKQANPRVRFFMN-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.08
Rot. Bonds6

About 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170280475) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID170280475
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccc(C3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(C)c1C
InChIInChI=1S/C29H30O3/c1-18-12-23(13-19(2)20(18)3)27-9-8-25(29(10-11-29)28(30)31)14-24(27)17-32-26-15-21-6-4-5-7-22(21)16-26/h4-9,12-14,26H,10-11,15-17H2,1-3H3,(H,30,31)
InChIKeyNNKQANPRVRFFMN-UHFFFAOYSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid (CID 170280475) is 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ccc(C3(C(=O)O)CC3)cc2COC2Cc3ccccc3C2)cc(C)c1C.
What is the InChIKey of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNKQANPRVRFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3/c1-18-12-23(13-19(2)20(18)3)27-9-8-25(29(10-11-29)28(30)31)14-24(27)17-32-26-15-21-6-4-5-7-22(21)16-26/h4-9,12-14,26H,10-11,15-17H2,1-3H3,(H,30,31).
What are the key properties of 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170280475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).