propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate

C19H23NO4 — CID 168596264

IUPACpropan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C19H23NO4/c1-13(2)24-19(23)16-5-3-14(4-6-16)15-7-9-17(10-8-15)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3
InChIKeyFCHSQWNFECDWHH-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.68
Rot. Bonds7

About propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate

propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate (PubChem CID 168596264) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
PubChem CID168596264
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namepropan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C19H23NO4/c1-13(2)24-19(23)16-5-3-14(4-6-16)15-7-9-17(10-8-15)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3
InChIKeyFCHSQWNFECDWHH-UHFFFAOYSA-N
XLogP2.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596926
propan-2-yl 4-(2-methylpentylamino)benzoate
CID 43684020
propan-2-yl 4-(butylamino)benzoate
CID 43228867
[4-(2,3-dihydroxypropylamino)phenyl]-(4-hydroxyphenyl)methanone
CID 168596127
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate (CID 168596264) is propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(NCC(O)CO)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate?
The InChIKey is FCHSQWNFECDWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(2)24-19(23)16-5-3-14(4-6-16)15-7-9-17(10-8-15)20-11-18(22)12-21/h3-10,13,18,20-22H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate?
propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate is sourced from PubChem (CID 168596264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).