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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Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 70784822
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 142527026
ethyl 1-[(2,6-dichlorophenyl)methyl]cyclopropane-1-carboxylate
CID 125471436
ethyl 4-[(4-chlorophenyl)methyl]-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 25452013
ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
CID 26325589
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
CID 42360252
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 42191586
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639

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).