(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate

C18H17ClN2O3 — CID 75413588

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(COC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)no1
InChIInChI=1S/C18H17ClN2O3/c1-11-4-5-12(2)21(11)15-6-7-17(19)16(9-15)18(22)23-10-14-8-13(3)24-20-14/h4-9H,10H2,1-3H3
InChIKeyDTOQAMMRERRTSN-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.40
Rot. Bonds4

About (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate

(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 75413588) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID75413588
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(COC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)no1
InChIInChI=1S/C18H17ClN2O3/c1-11-4-5-12(2)21(11)15-6-7-17(19)16(9-15)18(22)23-10-14-8-13(3)24-20-14/h4-9H,10H2,1-3H3
InChIKeyDTOQAMMRERRTSN-UHFFFAOYSA-N
XLogP4.40
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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CID 17423867
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CID 8945252
(5-methyl-1,2-oxazol-3-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8873138
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2,5-dichlorobenzoate
CID 16869450
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(5-methyl-1,2-oxazol-3-yl)methyl 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
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CID 7644571
(5-methyl-1,2-oxazol-3-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 26988923
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8955375
(5-methyl-1,2-oxazol-3-yl)methyl 3,5-dimethoxybenzoate
CID 8872522
(5-methyl-1,2-oxazol-3-yl)methyl 3-fluoro-4-methylbenzoate
CID 52515134
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
CID 45293842

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate (CID 75413588) is (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1cc(COC(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is DTOQAMMRERRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-4-5-12(2)21(11)15-6-7-17(19)16(9-15)18(22)23-10-14-8-13(3)24-20-14/h4-9H,10H2,1-3H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate?
(5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 344.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 75413588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).