methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

C19H18ClN3O5 — CID 142588665

IUPACmethyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(O)(Cn1cncn1)c1ccc(Oc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H18ClN3O5/c1-26-13-3-5-14(6-4-13)28-15-7-8-16(17(20)9-15)19(25,18(24)27-2)10-23-12-21-11-22-23/h3-9,11-12,25H,10H2,1-2H3
InChIKeyKMVHHPHBLFAJSZ-UHFFFAOYSA-N
MW403.82 g/mol
LogP2.79
Rot. Bonds7

About methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 142588665) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID142588665
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Namemethyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(O)(Cn1cncn1)c1ccc(Oc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H18ClN3O5/c1-26-13-3-5-14(6-4-13)28-15-7-8-16(17(20)9-15)19(25,18(24)27-2)10-23-12-21-11-22-23/h3-9,11-12,25H,10H2,1-2H3
InChIKeyKMVHHPHBLFAJSZ-UHFFFAOYSA-N
XLogP2.79
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
methyl (2R)-2-(4-bromo-2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 124709759
2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155124198
methyl 2-[4-chloro-2-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 166739563
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (CID 142588665) is methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)C(O)(Cn1cncn1)c1ccc(Oc2ccc(OC)cc2)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is KMVHHPHBLFAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-26-13-3-5-14(6-4-13)28-15-7-8-16(17(20)9-15)19(25,18(24)27-2)10-23-12-21-11-22-23/h3-9,11-12,25H,10H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 403.82 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 142588665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).