6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid

C27H33NO3 — CID 11327597

IUPAC6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid
SMILESCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H33NO3/c1-6-13-31-23-15-21-20(26(2,3)11-12-27(21,4)5)14-19(23)24(17-7-8-17)22-10-9-18(16-28-22)25(29)30/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,29,30)
InChIKeyBUGIRAPTMLOPME-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.51
Rot. Bonds6

About 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid

6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 11327597) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid
PubChem CID11327597
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid
SMILESCCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H33NO3/c1-6-13-31-23-15-21-20(26(2,3)11-12-27(21,4)5)14-19(23)24(17-7-8-17)22-10-9-18(16-28-22)25(29)30/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,29,30)
InChIKeyBUGIRAPTMLOPME-UHFFFAOYSA-N
XLogP6.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid (CID 11327597) is 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid is CCCOc1cc2c(cc1C(=C1CC1)c1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is BUGIRAPTMLOPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-6-13-31-23-15-21-20(26(2,3)11-12-27(21,4)5)14-19(23)24(17-7-8-17)22-10-9-18(16-28-22)25(29)30/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,29,30).
What are the key properties of 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid?
6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11327597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).