[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C22H21ClN2O5 — CID 46621067

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)C3COc4ccc(Cl)cc4C3)c2C)no1
InChIInChI=1S/C22H21ClN2O5/c1-12-6-18(14(3)25(12)21-7-13(2)30-24-21)19(26)11-29-22(27)16-8-15-9-17(23)4-5-20(15)28-10-16/h4-7,9,16H,8,10-11H2,1-3H3
InChIKeyQPFOXQJNIBVABR-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.02
Rot. Bonds5

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46621067) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46621067
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)C3COc4ccc(Cl)cc4C3)c2C)no1
InChIInChI=1S/C22H21ClN2O5/c1-12-6-18(14(3)25(12)21-7-13(2)30-24-21)19(26)11-29-22(27)16-8-15-9-17(23)4-5-20(15)28-10-16/h4-7,9,16H,8,10-11H2,1-3H3
InChIKeyQPFOXQJNIBVABR-UHFFFAOYSA-N
XLogP4.02
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644801
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 41293164
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559
2-(4-chloro-2-nitrophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7991192
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463430
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904842
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 46621067) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3COc4ccc(Cl)cc4C3)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QPFOXQJNIBVABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-12-6-18(14(3)25(12)21-7-13(2)30-24-21)19(26)11-29-22(27)16-8-15-9-17(23)4-5-20(15)28-10-16/h4-7,9,16H,8,10-11H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 428.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46621067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).