3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

C17H14O5 — CID 178077157

IUPAC3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)c(C2OC=CO2)c1
InChIInChI=1S/C17H14O5/c18-16(19)13-6-7-15(14(10-13)17-20-8-9-21-17)22-11-12-4-2-1-3-5-12/h1-10,17H,11H2,(H,18,19)
InChIKeyCOLHDPAHWJFOJU-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.48
Rot. Bonds5

About 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (PubChem CID 178077157) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
PubChem CID178077157
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)c(C2OC=CO2)c1
InChIInChI=1S/C17H14O5/c18-16(19)13-6-7-15(14(10-13)17-20-8-9-21-17)22-11-12-4-2-1-3-5-12/h1-10,17H,11H2,(H,18,19)
InChIKeyCOLHDPAHWJFOJU-UHFFFAOYSA-N
XLogP3.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077193
3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
CID 178077175
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
CID 178077173
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
4-chloro-3-(2-phenylmethoxyphenyl)benzoic acid
CID 53228674
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
3-[5-(2-phenylmethoxyphenyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
CID 87460427

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (CID 178077157) is 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is O=C(O)c1ccc(OCc2ccccc2)c(C2OC=CO2)c1.
What is the InChIKey of 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The InChIKey is COLHDPAHWJFOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-16(19)13-6-7-15(14(10-13)17-20-8-9-21-17)22-11-12-4-2-1-3-5-12/h1-10,17H,11H2,(H,18,19).
What are the key properties of 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 178077157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).