tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate

C31H42ClNO3 — CID 123358998

IUPACtert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate
SMILESCCC1C=C2C(=CO1)c1cc(Cl)ccc1C(C)CC=C2N1CCCC(C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H42ClNO3/c1-7-24-18-27-28(19-35-24)26-17-23(32)11-12-25(26)20(2)10-13-29(27)33-15-8-9-22(14-16-33)21(3)30(34)36-31(4,5)6/h11-13,17-22,24H,7-10,14-16H2,1-6H3
InChIKeyFSUMOWHMFJEFHM-UHFFFAOYSA-N
MW512.13 g/mol
LogP7.89
Rot. Bonds4

About tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate

tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate (PubChem CID 123358998) has the molecular formula C31H42ClNO3 and a molecular weight of 512.13 g/mol. Its IUPAC name is tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate
PubChem CID123358998
Molecular FormulaC31H42ClNO3
Molecular Weight512.13 g/mol
Exact Mass511.29
IUPAC Nametert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate
SMILESCCC1C=C2C(=CO1)c1cc(Cl)ccc1C(C)CC=C2N1CCCC(C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H42ClNO3/c1-7-24-18-27-28(19-35-24)26-17-23(32)11-12-25(26)20(2)10-13-29(27)33-15-8-9-22(14-16-33)21(3)30(34)36-31(4,5)6/h11-13,17-22,24H,7-10,14-16H2,1-6H3
InChIKeyFSUMOWHMFJEFHM-UHFFFAOYSA-N
XLogP7.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.13
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate?
The IUPAC name of tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate (CID 123358998) is tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate?
The canonical SMILES for tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate is CCC1C=C2C(=CO1)c1cc(Cl)ccc1C(C)CC=C2N1CCCC(C(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate?
The InChIKey is FSUMOWHMFJEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClNO3/c1-7-24-18-27-28(19-35-24)26-17-23(32)11-12-25(26)20(2)10-13-29(27)33-15-8-9-22(14-16-33)21(3)30(34)36-31(4,5)6/h11-13,17-22,24H,7-10,14-16H2,1-6H3.
What are the key properties of tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate?
tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate has a molecular weight of 512.13 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(15-chloro-5-ethyl-11-methyl-4-oxatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,8,13,15-hexaen-8-yl)azepan-4-yl]propanoate is sourced from PubChem (CID 123358998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).