methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate

C24H23ClN2O4 — CID 66610382

IUPACmethyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)o2)CC1
InChIInChI=1S/C24H23ClN2O4/c1-30-24(29)17-8-6-16(7-9-17)23-26-14-21(31-23)15-10-12-18(13-11-15)27-22(28)19-4-2-3-5-20(19)25/h2-5,10-14,16-17H,6-9H2,1H3,(H,27,28)
InChIKeyLXPCNAHDRILPGD-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.69
Rot. Bonds5

About methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 66610382) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate
PubChem CID66610382
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Namemethyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)o2)CC1
InChIInChI=1S/C24H23ClN2O4/c1-30-24(29)17-8-6-16(7-9-17)23-26-14-21(31-23)15-10-12-18(13-11-15)27-22(28)19-4-2-3-5-20(19)25/h2-5,10-14,16-17H,6-9H2,1H3,(H,27,28)
InChIKeyLXPCNAHDRILPGD-UHFFFAOYSA-N
XLogP5.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate (CID 66610382) is methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ncc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)o2)CC1.
What is the InChIKey of methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is LXPCNAHDRILPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-30-24(29)17-8-6-16(7-9-17)23-26-14-21(31-23)15-10-12-18(13-11-15)27-22(28)19-4-2-3-5-20(19)25/h2-5,10-14,16-17H,6-9H2,1H3,(H,27,28).
What are the key properties of methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 438.91 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[(2-chlorobenzoyl)amino]phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66610382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).