benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine

C25H31NO7 — CID 70248753

IUPACbenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine
SMILESCC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccncc1
InChIInChI=1S/2C7H6O2.C6H14O3.C5H5N/c2*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;1-5H
InChIKeyFKLXTFBRTKPQFU-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.62
Rot. Bonds6

About benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine (PubChem CID 70248753) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine.

Molecular Properties

Compound Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine
PubChem CID70248753
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namebenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine
SMILESCC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccncc1
InChIInChI=1S/2C7H6O2.C6H14O3.C5H5N/c2*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;1-5H
InChIKeyFKLXTFBRTKPQFU-UHFFFAOYSA-N
XLogP3.62
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;terephthalic acid
CID 159288501
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 57351297
2-hydroxybenzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2,3-triol
CID 66883017
propane-1,2-diol;pyridine-3-carboxylic acid
CID 159503029
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
2-(2-hydroxypropoxy)propan-1-ol;propan-2-one
CID 21325277
1-ethoxypropan-2-ol;pyridine-3-carboxylic acid
CID 158241647
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;3-hydroperoxybutan-1-ol
CID 71416466

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine?
The IUPAC name of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine (CID 70248753) is benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine.
What is the SMILES notation for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine?
The canonical SMILES for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine is CC(O)COC(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1ccncc1.
What is the InChIKey of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine?
The InChIKey is FKLXTFBRTKPQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H14O3.C5H5N/c2*8-7(9)6-4-2-1-3-5-6;1-5(8)4-9-6(2)3-7;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);5-8H,3-4H2,1-2H3;1-5H.
What are the key properties of benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine?
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine has a molecular weight of 457.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;pyridine is sourced from PubChem (CID 70248753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).