ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate

C31H35NO3 — CID 123267346

IUPACethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C31H35NO3/c1-4-35-31(34)26-15-11-24(12-16-26)23-9-13-25(14-10-23)29(28-8-6-5-7-21(28)2)20-30(33)27-17-18-32-22(3)19-27/h5-10,13-14,17-19,24,26,29H,4,11-12,15-16,20H2,1-3H3
InChIKeyNMGUGVZWRRUJLO-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.94
Rot. Bonds8

About ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate

ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 123267346) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
PubChem CID123267346
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Nameethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)CC1
InChIInChI=1S/C31H35NO3/c1-4-35-31(34)26-15-11-24(12-16-26)23-9-13-25(14-10-23)29(28-8-6-5-7-21(28)2)20-30(33)27-17-18-32-22(3)19-27/h5-10,13-14,17-19,24,26,29H,4,11-12,15-16,20H2,1-3H3
InChIKeyNMGUGVZWRRUJLO-UHFFFAOYSA-N
XLogP6.94
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate (CID 123267346) is ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2ccc(C(CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is NMGUGVZWRRUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO3/c1-4-35-31(34)26-15-11-24(12-16-26)23-9-13-25(14-10-23)29(28-8-6-5-7-21(28)2)20-30(33)27-17-18-32-22(3)19-27/h5-10,13-14,17-19,24,26,29H,4,11-12,15-16,20H2,1-3H3.
What are the key properties of ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate?
ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123267346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).