N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

C25H21ClN2O4 — CID 163347457

IUPACN-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-27-25(29)22-14-24(32-28-22)18-8-12-19(30-2)13-9-18/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyRXKKVOILUJCATR-UHFFFAOYSA-N
MW448.91 g/mol
LogP6.03
Rot. Bonds7

About N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 163347457) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID163347457
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC NameN-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-27-25(29)22-14-24(32-28-22)18-8-12-19(30-2)13-9-18/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyRXKKVOILUJCATR-UHFFFAOYSA-N
XLogP6.03
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3238946
5-(4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 39868246
N-[[4-(4-fluorophenoxy)phenyl]methyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112838851
N-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261874
N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 93139934
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15998422
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
N-[(2-chlorophenyl)methyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904542
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 43843751
N-(3-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]acetamide
CID 16879203
5-(4-methoxyphenyl)-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
CID 73254015
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide (CID 163347457) is N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)cc1.
What is the InChIKey of N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is RXKKVOILUJCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-16-21(26)4-3-5-23(16)31-20-10-6-17(7-11-20)15-27-25(29)22-14-24(32-28-22)18-8-12-19(30-2)13-9-18/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide?
N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-2-methylphenoxy)phenyl]methyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163347457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).