diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

C22H24O4 — CID 67149558

IUPACdiethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H24O4/c1-3-25-20(23)18-14-15-22(21(24)26-4-2,16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h5-13,18H,3-4,14-15H2,1-2H3
InChIKeyJZHWBWKLAASYRE-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.98
Rot. Bonds5

About diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate (PubChem CID 67149558) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
PubChem CID67149558
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C(=O)OCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H24O4/c1-3-25-20(23)18-14-15-22(21(24)26-4-2,16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h5-13,18H,3-4,14-15H2,1-2H3
InChIKeyJZHWBWKLAASYRE-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The IUPAC name of diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate (CID 67149558) is diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The canonical SMILES for diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate is CCOC(=O)C1CCC(C(=O)OCC)(c2ccccc2)c2ccccc21.
What is the InChIKey of diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The InChIKey is JZHWBWKLAASYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-20(23)18-14-15-22(21(24)26-4-2,16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h5-13,18H,3-4,14-15H2,1-2H3.
What are the key properties of diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate is sourced from PubChem (CID 67149558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).