2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid

C28H30O5 — CID 23137961

IUPAC2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H30O5/c29-27(30)18-22-11-9-21(10-12-22)17-23(8-4-7-20-5-2-1-3-6-20)28(31)24-13-14-25-26(19-24)33-16-15-32-25/h1-3,5-6,9-14,19,23,28,31H,4,7-8,15-18H2,(H,29,30)
InChIKeyZYPJCEXUAFOIGR-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.00
Rot. Bonds10

About 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid

2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid (PubChem CID 23137961) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
PubChem CID23137961
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H30O5/c29-27(30)18-22-11-9-21(10-12-22)17-23(8-4-7-20-5-2-1-3-6-20)28(31)24-13-14-25-26(19-24)33-16-15-32-25/h1-3,5-6,9-14,19,23,28,31H,4,7-8,15-18H2,(H,29,30)
InChIKeyZYPJCEXUAFOIGR-UHFFFAOYSA-N
XLogP5.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 23138043
2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 66862099
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171268731
(1R,2S)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171263056
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679
methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
CID 70804188
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid (CID 23137961) is 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC(CCCc2ccccc2)C(O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid?
The InChIKey is ZYPJCEXUAFOIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c29-27(30)18-22-11-9-21(10-12-22)17-23(8-4-7-20-5-2-1-3-6-20)28(31)24-13-14-25-26(19-24)33-16-15-32-25/h1-3,5-6,9-14,19,23,28,31H,4,7-8,15-18H2,(H,29,30).
What are the key properties of 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid?
2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid has a molecular weight of 446.54 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]-5-phenylpentyl]phenyl]acetic acid is sourced from PubChem (CID 23137961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).