methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate

C27H23ClN2O5 — CID 68754337

IUPACmethyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(-c2onc(C)c2NC(=O)OCCc2ccccc2Cl)c1
InChIInChI=1S/C27H23ClN2O5/c1-17-24(29-27(32)34-15-14-18-8-3-6-13-23(18)28)25(35-30-17)20-10-7-9-19(16-20)21-11-4-5-12-22(21)26(31)33-2/h3-13,16H,14-15H2,1-2H3,(H,29,32)
InChIKeyJBGYXRHTXPSCQU-UHFFFAOYSA-N
MW490.94 g/mol
LogP6.55
Rot. Bonds7

About methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate

methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate (PubChem CID 68754337) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
PubChem CID68754337
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Namemethyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cccc(-c2onc(C)c2NC(=O)OCCc2ccccc2Cl)c1
InChIInChI=1S/C27H23ClN2O5/c1-17-24(29-27(32)34-15-14-18-8-3-6-13-23(18)28)25(35-30-17)20-10-7-9-19(16-20)21-11-4-5-12-22(21)26(31)33-2/h3-13,16H,14-15H2,1-2H3,(H,29,32)
InChIKeyJBGYXRHTXPSCQU-UHFFFAOYSA-N
XLogP6.55
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 68749822
2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 68754099
2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 68750827
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67368159
ethyl 6-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68754803
2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-fluorophenyl]acetic acid
CID 70875777
methyl 2-[6-[6-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]-3-pyridinyl]acetate
CID 68752285
2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]-2-methylpropanoic acid
CID 66963422
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The IUPAC name of methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate (CID 68754337) is methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The canonical SMILES for methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate is COC(=O)c1ccccc1-c1cccc(-c2onc(C)c2NC(=O)OCCc2ccccc2Cl)c1.
What is the InChIKey of methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
The InChIKey is JBGYXRHTXPSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-17-24(29-27(32)34-15-14-18-8-3-6-13-23(18)28)25(35-30-17)20-10-7-9-19(16-20)21-11-4-5-12-22(21)26(31)33-2/h3-13,16H,14-15H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate?
methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate has a molecular weight of 490.94 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate is sourced from PubChem (CID 68754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).