4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid

C25H27NO5 — CID 10320009

IUPAC4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-16-15-20(25(29)30)7-12-23(16)18-5-10-22(11-6-18)31-14-13-26-17(2)24(28)19-3-8-21(27)9-4-19/h3-12,15,17,24,26-28H,13-14H2,1-2H3,(H,29,30)/t17-,24-/m1/s1
InChIKeySNZDHIGYIRMKCZ-MZNJEOGPSA-N
MW421.49 g/mol
LogP4.16
Rot. Bonds9

About 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid

4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid (PubChem CID 10320009) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
PubChem CID10320009
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-16-15-20(25(29)30)7-12-23(16)18-5-10-22(11-6-18)31-14-13-26-17(2)24(28)19-3-8-21(27)9-4-19/h3-12,15,17,24,26-28H,13-14H2,1-2H3,(H,29,30)/t17-,24-/m1/s1
InChIKeySNZDHIGYIRMKCZ-MZNJEOGPSA-N
XLogP4.16
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
CID 23090805
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoic acid
CID 69201083
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid (CID 10320009) is 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid?
The InChIKey is SNZDHIGYIRMKCZ-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H27NO5/c1-16-15-20(25(29)30)7-12-23(16)18-5-10-22(11-6-18)31-14-13-26-17(2)24(28)19-3-8-21(27)9-4-19/h3-12,15,17,24,26-28H,13-14H2,1-2H3,(H,29,30)/t17-,24-/m1/s1.
What are the key properties of 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid?
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 10320009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).