benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate

C33H35NO5 — CID 68544588

IUPACbenzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
SMILESCc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C33H35NO5/c1-22-19-29(26-9-11-28(12-10-26)33(37)39-21-25-7-5-4-6-8-25)20-23(2)32(22)38-18-17-34-24(3)31(36)27-13-15-30(35)16-14-27/h4-16,19-20,24,31,34-36H,17-18,21H2,1-3H3/t24-,31-/m0/s1
InChIKeyOQYXZHPDQDRXPO-DLLPINGYSA-N
MW525.65 g/mol
LogP6.12
Rot. Bonds11

About benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate

benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate (PubChem CID 68544588) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
PubChem CID68544588
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Namebenzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
SMILESCc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C33H35NO5/c1-22-19-29(26-9-11-28(12-10-26)33(37)39-21-25-7-5-4-6-8-25)20-23(2)32(22)38-18-17-34-24(3)31(36)27-13-15-30(35)16-14-27/h4-16,19-20,24,31,34-36H,17-18,21H2,1-3H3/t24-,31-/m0/s1
InChIKeyOQYXZHPDQDRXPO-DLLPINGYSA-N
XLogP6.12
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
CID 23090805
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
CID 69200964
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
2-[4-[4-[2-[[(1S,2S)-1-hydroxy-1-[4-hydroxy-3-(methanesulfonamido)phenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]phenoxy]acetic acid
CID 69200870
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
CID 101113286

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The IUPAC name of benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate (CID 68544588) is benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate.
What is the SMILES notation for benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The canonical SMILES for benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate is Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
The InChIKey is OQYXZHPDQDRXPO-DLLPINGYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-22-19-29(26-9-11-28(12-10-26)33(37)39-21-25-7-5-4-6-8-25)20-23(2)32(22)38-18-17-34-24(3)31(36)27-13-15-30(35)16-14-27/h4-16,19-20,24,31,34-36H,17-18,21H2,1-3H3/t24-,31-/m0/s1.
What are the key properties of benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate?
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate has a molecular weight of 525.65 g/mol, XLogP of 6.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate is sourced from PubChem (CID 68544588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).