4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid

C16H17NO5 — CID 168594183

IUPAC4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C16H17NO5/c18-10-13(19)9-17-12-3-7-15(8-4-12)22-14-5-1-11(2-6-14)16(20)21/h1-8,13,17-19H,9-10H2,(H,20,21)
InChIKeySXHLHHPZRJZXIB-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.94
Rot. Bonds7

About 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid

4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid (PubChem CID 168594183) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
PubChem CID168594183
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C16H17NO5/c18-10-13(19)9-17-12-3-7-15(8-4-12)22-14-5-1-11(2-6-14)16(20)21/h1-8,13,17-19H,9-10H2,(H,20,21)
InChIKeySXHLHHPZRJZXIB-UHFFFAOYSA-N
XLogP1.94
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168595473
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
CID 168594427
4-(2,3-dihydroxypropylamino)-N-(2-phenoxyphenyl)benzamide
CID 168597138
[4-(2,3-dihydroxypropylamino)phenyl]-(4-hydroxyphenyl)methanone
CID 168596127
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
propan-2-yl 4-[4-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596264
3-[4-(1-phenylethenyl)anilino]propane-1,2-diol
CID 168594472
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
CID 13273040

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid?
The IUPAC name of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid (CID 168594183) is 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(NCC(O)CO)cc2)cc1.
What is the InChIKey of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid?
The InChIKey is SXHLHHPZRJZXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-10-13(19)9-17-12-3-7-15(8-4-12)22-14-5-1-11(2-6-14)16(20)21/h1-8,13,17-19H,9-10H2,(H,20,21).
What are the key properties of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid?
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid is sourced from PubChem (CID 168594183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).