2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid

C36H42O4 — CID 58083055

IUPAC2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
SMILESCc1cc(OCC2CCOCC2)cc(C)c1-c1cccc(CCc2ccc3c(c2)CC2(CC2)C3CC(=O)O)c1C
InChIInChI=1S/C36H42O4/c1-23-17-30(40-22-27-11-15-39-16-12-27)18-24(2)35(23)31-6-4-5-28(25(31)3)9-7-26-8-10-32-29(19-26)21-36(13-14-36)33(32)20-34(37)38/h4-6,8,10,17-19,27,33H,7,9,11-16,20-22H2,1-3H3,(H,37,38)
InChIKeyVLRISIHKSJXFEI-UHFFFAOYSA-N
MW538.73 g/mol
LogP7.76
Rot. Bonds9

About 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid

2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid (PubChem CID 58083055) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
PubChem CID58083055
Molecular FormulaC36H42O4
Molecular Weight538.73 g/mol
Exact Mass538.31
IUPAC Name2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
SMILESCc1cc(OCC2CCOCC2)cc(C)c1-c1cccc(CCc2ccc3c(c2)CC2(CC2)C3CC(=O)O)c1C
InChIInChI=1S/C36H42O4/c1-23-17-30(40-22-27-11-15-39-16-12-27)18-24(2)35(23)31-6-4-5-28(25(31)3)9-7-26-8-10-32-29(19-26)21-36(13-14-36)33(32)20-34(37)38/h4-6,8,10,17-19,27,33H,7,9,11-16,20-22H2,1-3H3,(H,37,38)
InChIKeyVLRISIHKSJXFEI-UHFFFAOYSA-N
XLogP7.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid (CID 58083055) is 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid is Cc1cc(OCC2CCOCC2)cc(C)c1-c1cccc(CCc2ccc3c(c2)CC2(CC2)C3CC(=O)O)c1C.
What is the InChIKey of 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?
The InChIKey is VLRISIHKSJXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-23-17-30(40-22-27-11-15-39-16-12-27)18-24(2)35(23)31-6-4-5-28(25(31)3)9-7-26-8-10-32-29(19-26)21-36(13-14-36)33(32)20-34(37)38/h4-6,8,10,17-19,27,33H,7,9,11-16,20-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid?
2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid has a molecular weight of 538.73 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid is sourced from PubChem (CID 58083055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).