2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid

C16H14O5 — CID 167948703

IUPAC2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2cccc3c2OCO3)cc1
InChIInChI=1S/C16H14O5/c1-19-14(16(17)18)11-7-5-10(6-8-11)12-3-2-4-13-15(12)21-9-20-13/h2-8,14H,9H2,1H3,(H,17,18)
InChIKeyUAPMADRYLZWYOS-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.85
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid

2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid (PubChem CID 167948703) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid
PubChem CID167948703
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1ccc(-c2cccc3c2OCO3)cc1
InChIInChI=1S/C16H14O5/c1-19-14(16(17)18)11-7-5-10(6-8-11)12-3-2-4-13-15(12)21-9-20-13/h2-8,14H,9H2,1H3,(H,17,18)
InChIKeyUAPMADRYLZWYOS-UHFFFAOYSA-N
XLogP2.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
2-[4-(4-chlorophenyl)phenyl]-2-methoxyacetic acid
CID 70572133
2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
CID 122068088
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
2-[4-(difluoromethyl)phenyl]-2-methoxyacetic acid
CID 116769538
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
(2S)-2-methoxy-2-(4-phenoxyphenyl)acetic acid
CID 129384207
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid (CID 167948703) is 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid is COC(C(=O)O)c1ccc(-c2cccc3c2OCO3)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid?
The InChIKey is UAPMADRYLZWYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-14(16(17)18)11-7-5-10(6-8-11)12-3-2-4-13-15(12)21-9-20-13/h2-8,14H,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid?
2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid has a molecular weight of 286.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid is sourced from PubChem (CID 167948703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).