ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate

C25H30O4 — CID 71529814

IUPACethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1OC)C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H30O4/c1-3-29-25(27)22(17-21-11-7-8-12-23(21)28-2)24(26)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-12,19-20,22H,3,13-17H2,1-2H3
InChIKeyIAEKOQZSYWJUMS-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.96
Rot. Bonds8

About ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate

ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate (PubChem CID 71529814) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate
PubChem CID71529814
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Nameethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1OC)C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H30O4/c1-3-29-25(27)22(17-21-11-7-8-12-23(21)28-2)24(26)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-12,19-20,22H,3,13-17H2,1-2H3
InChIKeyIAEKOQZSYWJUMS-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate?
The IUPAC name of ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate (CID 71529814) is ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate?
The canonical SMILES for ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate is CCOC(=O)C(Cc1ccccc1OC)C(=O)C1CCC(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate?
The InChIKey is IAEKOQZSYWJUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-3-29-25(27)22(17-21-11-7-8-12-23(21)28-2)24(26)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-12,19-20,22H,3,13-17H2,1-2H3.
What are the key properties of ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate?
ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate has a molecular weight of 394.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxyphenyl)methyl]-3-oxo-3-(4-phenylcyclohexyl)propanoate is sourced from PubChem (CID 71529814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).