methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate

C21H20ClNO3 — CID 66680000

IUPACmethyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(C2=CCCCC2)c1
InChIInChI=1S/C21H20ClNO3/c1-26-21(25)18-13-17(22)10-11-19(18)23-20(24)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3,(H,23,24)
InChIKeyODLROPNRPPNEKZ-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.34
Rot. Bonds4

About methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate

methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate (PubChem CID 66680000) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate
PubChem CID66680000
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Namemethyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(C2=CCCCC2)c1
InChIInChI=1S/C21H20ClNO3/c1-26-21(25)18-13-17(22)10-11-19(18)23-20(24)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3,(H,23,24)
InChIKeyODLROPNRPPNEKZ-UHFFFAOYSA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 5-chloro-2-[(1-methyl-5-phenylindole-2-carbonyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate (CID 66680000) is methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(C2=CCCCC2)c1.
What is the InChIKey of methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate?
The InChIKey is ODLROPNRPPNEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-26-21(25)18-13-17(22)10-11-19(18)23-20(24)16-9-5-8-15(12-16)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3,(H,23,24).
What are the key properties of methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate?
methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate has a molecular weight of 369.85 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 66680000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).