(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

C22H21ClN2O7 — CID 28572960

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(C)on2)cc1OC
InChIInChI=1S/C22H21ClN2O7/c1-13-8-16(25-32-13)11-31-22(27)14-4-6-19(20(9-14)29-3)30-12-21(26)24-17-10-15(23)5-7-18(17)28-2/h4-10H,11-12H2,1-3H3,(H,24,26)
InChIKeyPWOIZFRYIVUNGT-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.03
Rot. Bonds9

About (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate

(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 28572960) has the molecular formula C22H21ClN2O7 and a molecular weight of 460.87 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID28572960
Molecular FormulaC22H21ClN2O7
Molecular Weight460.87 g/mol
Exact Mass460.10
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(C)on2)cc1OC
InChIInChI=1S/C22H21ClN2O7/c1-13-8-16(25-32-13)11-31-22(27)14-4-6-19(20(9-14)29-3)30-12-21(26)24-17-10-15(23)5-7-18(17)28-2/h4-10H,11-12H2,1-3H3,(H,24,26)
InChIKeyPWOIZFRYIVUNGT-UHFFFAOYSA-N
XLogP4.03
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 16508114
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3488440
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308886
2-(4-chlorophenoxy)ethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 42965688
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969112
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55308668
N-(5-chloro-2-methoxyphenyl)-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 22777920
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methoxybenzoic acid
CID 28676331
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
3-(5-chloro-2-methoxyanilino)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51097032

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 28572960) is (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2cc(C)on2)cc1OC.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is PWOIZFRYIVUNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7/c1-13-8-16(25-32-13)11-31-22(27)14-4-6-19(20(9-14)29-3)30-12-21(26)24-17-10-15(23)5-7-18(17)28-2/h4-10H,11-12H2,1-3H3,(H,24,26).
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 460.87 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 28572960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).