ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate

C23H27NO3 — CID 118175814

IUPACethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(/C=C/c2ccc3ccc(C(C)C)nc3c2)CCC(=O)CC1
InChIInChI=1S/C23H27NO3/c1-4-27-22(26)23(13-10-19(25)11-14-23)12-9-17-5-6-18-7-8-20(16(2)3)24-21(18)15-17/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3/b12-9+
InChIKeyYMQOEEUVPZESIX-FMIVXFBMSA-N
MW365.47 g/mol
LogP5.06
Rot. Bonds5

About ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate

ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 118175814) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
PubChem CID118175814
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(/C=C/c2ccc3ccc(C(C)C)nc3c2)CCC(=O)CC1
InChIInChI=1S/C23H27NO3/c1-4-27-22(26)23(13-10-19(25)11-14-23)12-9-17-5-6-18-7-8-20(16(2)3)24-21(18)15-17/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3/b12-9+
InChIKeyYMQOEEUVPZESIX-FMIVXFBMSA-N
XLogP5.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate (CID 118175814) is ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate is CCOC(=O)C1(/C=C/c2ccc3ccc(C(C)C)nc3c2)CCC(=O)CC1.
What is the InChIKey of ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is YMQOEEUVPZESIX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H27NO3/c1-4-27-22(26)23(13-10-19(25)11-14-23)12-9-17-5-6-18-7-8-20(16(2)3)24-21(18)15-17/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3/b12-9+.
What are the key properties of ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate?
ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118175814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).