4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C25H29BO5 — CID 162346139

IUPAC4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)CC2C(C(=O)O)C32)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BO5/c1-14-6-7-15(10-20(14)26-30-24(2,3)25(4,5)31-26)13-29-17-8-9-18-16(11-17)12-19-21(18)22(19)23(27)28/h6-11,19,21-22H,12-13H2,1-5H3,(H,27,28)
InChIKeyKWWRNCDWCLQHHU-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.84
Rot. Bonds5

About 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 162346139) has the molecular formula C25H29BO5 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID162346139
Molecular FormulaC25H29BO5
Molecular Weight420.31 g/mol
Exact Mass420.21
IUPAC Name4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)CC2C(C(=O)O)C32)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H29BO5/c1-14-6-7-15(10-20(14)26-30-24(2,3)25(4,5)31-26)13-29-17-8-9-18-16(11-17)12-19-21(18)22(19)23(27)28/h6-11,19,21-22H,12-13H2,1-5H3,(H,27,28)
InChIKeyKWWRNCDWCLQHHU-UHFFFAOYSA-N
XLogP3.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 162346139) is 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is Cc1ccc(COc2ccc3c(c2)CC2C(C(=O)O)C32)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is KWWRNCDWCLQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BO5/c1-14-6-7-15(10-20(14)26-30-24(2,3)25(4,5)31-26)13-29-17-8-9-18-16(11-17)12-19-21(18)22(19)23(27)28/h6-11,19,21-22H,12-13H2,1-5H3,(H,27,28).
What are the key properties of 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 420.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 162346139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).