2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid

C31H24O4 — CID 121278678

IUPAC2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCO2)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C31H24O4/c1-31(30(32)33,22-16-17-27-28(18-22)35-19-34-27)29(25-14-6-10-20-8-2-4-12-23(20)25)26-15-7-11-21-9-3-5-13-24(21)26/h2-18,29H,19H2,1H3,(H,32,33)
InChIKeyMNFSDGBWMXAPEZ-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.90
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid

2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid (PubChem CID 121278678) has the molecular formula C31H24O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
PubChem CID121278678
Molecular FormulaC31H24O4
Molecular Weight460.53 g/mol
Exact Mass460.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCO2)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C31H24O4/c1-31(30(32)33,22-16-17-27-28(18-22)35-19-34-27)29(25-14-6-10-20-8-2-4-12-23(20)25)26-15-7-11-21-9-3-5-13-24(21)26/h2-18,29H,19H2,1H3,(H,32,33)
InChIKeyMNFSDGBWMXAPEZ-UHFFFAOYSA-N
XLogP6.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
CID 121278715
(2R)-2-(2-bromophenyl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278721
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397086
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylpropanoic acid
CID 82236670
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylsulfanyl]acetic acid
CID 14514907
1-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylethanamine
CID 22299281
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid (CID 121278678) is 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid is CC(C(=O)O)(c1ccc2c(c1)OCO2)C(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid?
The InChIKey is MNFSDGBWMXAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O4/c1-31(30(32)33,22-16-17-27-28(18-22)35-19-34-27)29(25-14-6-10-20-8-2-4-12-23(20)25)26-15-7-11-21-9-3-5-13-24(21)26/h2-18,29H,19H2,1H3,(H,32,33).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid?
2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid has a molecular weight of 460.53 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid is sourced from PubChem (CID 121278678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).