2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

C17H13BrO5 — CID 178077153

IUPAC2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C17H13BrO5/c18-14-9-15(23-10-11-4-2-1-3-5-11)13(8-12(14)16(19)20)17-21-6-7-22-17/h1-9,17H,10H2,(H,19,20)
InChIKeyNLHSJNJJHPNAOR-UHFFFAOYSA-N
MW377.19 g/mol
LogP4.24
Rot. Bonds5

About 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (PubChem CID 178077153) has the molecular formula C17H13BrO5 and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
PubChem CID178077153
Molecular FormulaC17H13BrO5
Molecular Weight377.19 g/mol
Exact Mass375.99
IUPAC Name2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C17H13BrO5/c18-14-9-15(23-10-11-4-2-1-3-5-11)13(8-12(14)16(19)20)17-21-6-7-22-17/h1-9,17H,10H2,(H,19,20)
InChIKeyNLHSJNJJHPNAOR-UHFFFAOYSA-N
XLogP4.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
CID 178077173
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
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
4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
CID 66611351
2-bromo-4-methoxy-5-phenylmethoxybenzoic acid;2-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)-1,3-benzoxazole
CID 159264511
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
CID 77174849
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (CID 178077153) is 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is O=C(O)c1cc(C2OC=CO2)c(OCc2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The InChIKey is NLHSJNJJHPNAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO5/c18-14-9-15(23-10-11-4-2-1-3-5-11)13(8-12(14)16(19)20)17-21-6-7-22-17/h1-9,17H,10H2,(H,19,20).
What are the key properties of 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid has a molecular weight of 377.19 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 178077153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).