1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate

C31H31O2- — CID 23324392

IUPAC1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(-c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C16H16O2.C15H16/c1-2-5-12-8-10-13(11-9-12)14-6-3-4-7-15(14)16(17)18;1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-4,6-11H,2,5H2,1H3,(H,17,18);3-5,7-12H,2,6H2,1H3/p-1
InChIKeyGNNXXRLXGRTWKZ-UHFFFAOYSA-M
MW435.59 g/mol
LogP6.98
Rot. Bonds7

About 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate

1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate (PubChem CID 23324392) has the molecular formula C31H31O2- and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
PubChem CID23324392
Molecular FormulaC31H31O2-
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(-c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C16H16O2.C15H16/c1-2-5-12-8-10-13(11-9-12)14-6-3-4-7-15(14)16(17)18;1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-4,6-11H,2,5H2,1H3,(H,17,18);3-5,7-12H,2,6H2,1H3/p-1
InChIKeyGNNXXRLXGRTWKZ-UHFFFAOYSA-M
XLogP6.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate?
The IUPAC name of 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate (CID 23324392) is 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate.
What is the SMILES notation for 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate?
The canonical SMILES for 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccccc2)cc1.CCCc1ccc(-c2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate?
The InChIKey is GNNXXRLXGRTWKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O2.C15H16/c1-2-5-12-8-10-13(11-9-12)14-6-3-4-7-15(14)16(17)18;1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-4,6-11H,2,5H2,1H3,(H,17,18);3-5,7-12H,2,6H2,1H3/p-1.
What are the key properties of 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate?
1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate has a molecular weight of 435.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate is sourced from PubChem (CID 23324392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).