methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate

C23H21ClN2O5 — CID 45166779

IUPACmethyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2c(C)noc2C)O3)c1
InChIInChI=1S/C23H21ClN2O5/c1-12-20(13(2)31-26-12)22(27)25-11-18-9-17-8-16(10-19(24)21(17)30-18)14-5-4-6-15(7-14)23(28)29-3/h4-8,10,18H,9,11H2,1-3H3,(H,25,27)
InChIKeyOCFNVAXSEAOHON-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.13
Rot. Bonds5

About methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate

methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate (PubChem CID 45166779) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
PubChem CID45166779
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Namemethyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2c(C)noc2C)O3)c1
InChIInChI=1S/C23H21ClN2O5/c1-12-20(13(2)31-26-12)22(27)25-11-18-9-17-8-16(10-19(24)21(17)30-18)14-5-4-6-15(7-14)23(28)29-3/h4-8,10,18H,9,11H2,1-3H3,(H,25,27)
InChIKeyOCFNVAXSEAOHON-UHFFFAOYSA-N
XLogP4.13
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate (CID 45166779) is methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate is COC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2c(C)noc2C)O3)c1.
What is the InChIKey of methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The InChIKey is OCFNVAXSEAOHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-12-20(13(2)31-26-12)22(27)25-11-18-9-17-8-16(10-19(24)21(17)30-18)14-5-4-6-15(7-14)23(28)29-3/h4-8,10,18H,9,11H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate?
methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate has a molecular weight of 440.88 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-chloro-2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 45166779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).