3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid

C20H22O6 — CID 169175415

IUPAC3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCOc1ccc(COc2cc(CCC(=O)O)ccc2C2OCCO2)cc1
InChIInChI=1S/C20H22O6/c1-23-16-6-2-15(3-7-16)13-26-18-12-14(5-9-19(21)22)4-8-17(18)20-24-10-11-25-20/h2-4,6-8,12,20H,5,9-11,13H2,1H3,(H,21,22)
InChIKeyNBLKDIQHMJVCDE-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.34
Rot. Bonds8

About 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid

3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 169175415) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID169175415
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCOc1ccc(COc2cc(CCC(=O)O)ccc2C2OCCO2)cc1
InChIInChI=1S/C20H22O6/c1-23-16-6-2-15(3-7-16)13-26-18-12-14(5-9-19(21)22)4-8-17(18)20-24-10-11-25-20/h2-4,6-8,12,20H,5,9-11,13H2,1H3,(H,21,22)
InChIKeyNBLKDIQHMJVCDE-UHFFFAOYSA-N
XLogP3.34
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]carbamate
CID 169175352
2-[4-(1,3-dioxolan-2-yl)-2-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 169175472
2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenol
CID 170171124
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
methyl 3-[2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]cyclobutane-1-carboxylate
CID 176998448
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
CID 169175235
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159997
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid (CID 169175415) is 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid is COc1ccc(COc2cc(CCC(=O)O)ccc2C2OCCO2)cc1.
What is the InChIKey of 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is NBLKDIQHMJVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-23-16-6-2-15(3-7-16)13-26-18-12-14(5-9-19(21)22)4-8-17(18)20-24-10-11-25-20/h2-4,6-8,12,20H,5,9-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid?
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 169175415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).