ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate

C25H28O4 — CID 57413259

IUPACethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
SMILESCCOC(=O)c1ccc(C2(c3ccc(C(=O)OCC)cc3)C3CCC2CC3)cc1
InChIInChI=1S/C25H28O4/c1-3-28-23(26)17-5-9-19(10-6-17)25(21-13-14-22(25)16-15-21)20-11-7-18(8-12-20)24(27)29-4-2/h5-12,21-22H,3-4,13-16H2,1-2H3
InChIKeySOBBSUAKUZBACY-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate

ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 57413259) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID57413259
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Nameethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
SMILESCCOC(=O)c1ccc(C2(c3ccc(C(=O)OCC)cc3)C3CCC2CC3)cc1
InChIInChI=1S/C25H28O4/c1-3-28-23(26)17-5-9-19(10-6-17)25(21-13-14-22(25)16-15-21)20-11-7-18(8-12-20)24(27)29-4-2/h5-12,21-22H,3-4,13-16H2,1-2H3
InChIKeySOBBSUAKUZBACY-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-cyclopropylsulfinylbenzoate
CID 170184554
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[cyclobutyl(difluoro)methyl]benzoate
CID 69437235
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4-(4-fluoro-1-hydroxypiperidin-4-yl)benzoate
CID 90367821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate (CID 57413259) is ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate is CCOC(=O)c1ccc(C2(c3ccc(C(=O)OCC)cc3)C3CCC2CC3)cc1.
What is the InChIKey of ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is SOBBSUAKUZBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-3-28-23(26)17-5-9-19(10-6-17)25(21-13-14-22(25)16-15-21)20-11-7-18(8-12-20)24(27)29-4-2/h5-12,21-22H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate?
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 392.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 57413259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).