ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate

C24H28O5 — CID 175660837

IUPACethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(-c3c(OC)cccc3OC)cc2)CCC(=O)CC1
InChIInChI=1S/C24H28O5/c1-4-29-23(26)24(14-12-19(25)13-15-24)16-17-8-10-18(11-9-17)22-20(27-2)6-5-7-21(22)28-3/h5-11H,4,12-16H2,1-3H3
InChIKeyBKTYPCJVIOXIHM-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.61
Rot. Bonds7

About ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate

ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate (PubChem CID 175660837) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate
PubChem CID175660837
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Nameethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(-c3c(OC)cccc3OC)cc2)CCC(=O)CC1
InChIInChI=1S/C24H28O5/c1-4-29-23(26)24(14-12-19(25)13-15-24)16-17-8-10-18(11-9-17)22-20(27-2)6-5-7-21(22)28-3/h5-11H,4,12-16H2,1-3H3
InChIKeyBKTYPCJVIOXIHM-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate (CID 175660837) is ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2ccc(-c3c(OC)cccc3OC)cc2)CCC(=O)CC1.
What is the InChIKey of ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate?
The InChIKey is BKTYPCJVIOXIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-4-29-23(26)24(14-12-19(25)13-15-24)16-17-8-10-18(11-9-17)22-20(27-2)6-5-7-21(22)28-3/h5-11H,4,12-16H2,1-3H3.
What are the key properties of ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate?
ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2,6-dimethoxyphenyl)phenyl]methyl]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 175660837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).