(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride

C19H21Cl2F2NO4 — CID 155026156

IUPAC(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride
SMILESCOc1ccc(CNC(C)C(O)C(F)(F)C(=O)Oc2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C19H20ClF2NO4.ClH/c1-12(23-11-13-6-8-15(26-2)9-7-13)17(24)19(21,22)18(25)27-16-5-3-4-14(20)10-16;/h3-10,12,17,23-24H,11H2,1-2H3;1H
InChIKeyDJTXBQXQEAAPHI-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.85
Rot. Bonds8

About (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride

(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride (PubChem CID 155026156) has the molecular formula C19H21Cl2F2NO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride.

Molecular Properties

Compound Name(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride
PubChem CID155026156
Molecular FormulaC19H21Cl2F2NO4
Molecular Weight436.28 g/mol
Exact Mass435.08
IUPAC Name(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride
SMILESCOc1ccc(CNC(C)C(O)C(F)(F)C(=O)Oc2cccc(Cl)c2)cc1.Cl
InChIInChI=1S/C19H20ClF2NO4.ClH/c1-12(23-11-13-6-8-15(26-2)9-7-13)17(24)19(21,22)18(25)27-16-5-3-4-14(20)10-16;/h3-10,12,17,23-24H,11H2,1-2H3;1H
InChIKeyDJTXBQXQEAAPHI-UHFFFAOYSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate
CID 155026157
5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride
CID 155025716
2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333709
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
CID 162160332
(3-chlorophenyl) N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]carbamate
CID 1014610
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478901
(2S)-2-(3-chlorophenoxy)-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 93487712
2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]propanamide
CID 55364329
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride?
The IUPAC name of (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride (CID 155026156) is (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride.
What is the SMILES notation for (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride?
The canonical SMILES for (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride is COc1ccc(CNC(C)C(O)C(F)(F)C(=O)Oc2cccc(Cl)c2)cc1.Cl.
What is the InChIKey of (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride?
The InChIKey is DJTXBQXQEAAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO4.ClH/c1-12(23-11-13-6-8-15(26-2)9-7-13)17(24)19(21,22)18(25)27-16-5-3-4-14(20)10-16;/h3-10,12,17,23-24H,11H2,1-2H3;1H.
What are the key properties of (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride?
(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride has a molecular weight of 436.28 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride is sourced from PubChem (CID 155026156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).