3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate

C37H50O3 — CID 57324037

IUPAC3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate
SMILESCCCCC(CC(CC)c1ccccc1)OC(=O)c1ccccc1OC(CCCC)CC(CC)c1ccccc1
InChIInChI=1S/C37H50O3/c1-5-9-23-33(27-29(7-3)31-19-13-11-14-20-31)39-36-26-18-17-25-35(36)37(38)40-34(24-10-6-2)28-30(8-4)32-21-15-12-16-22-32/h11-22,25-26,29-30,33-34H,5-10,23-24,27-28H2,1-4H3
InChIKeyQUVCKJBLXXTWRJ-UHFFFAOYSA-N
MW542.80 g/mol
LogP10.51
Rot. Bonds18

About 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate

3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate (PubChem CID 57324037) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate.

Molecular Properties

Compound Name3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate
PubChem CID57324037
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Name3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate
SMILESCCCCC(CC(CC)c1ccccc1)OC(=O)c1ccccc1OC(CCCC)CC(CC)c1ccccc1
InChIInChI=1S/C37H50O3/c1-5-9-23-33(27-29(7-3)31-19-13-11-14-20-31)39-36-26-18-17-25-35(36)37(38)40-34(24-10-6-2)28-30(8-4)32-21-15-12-16-22-32/h11-22,25-26,29-30,33-34H,5-10,23-24,27-28H2,1-4H3
InChIKeyQUVCKJBLXXTWRJ-UHFFFAOYSA-N
XLogP10.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pentadecan-5-yl 2-methoxybenzoate
CID 531554
2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-(5-ethylhexadecan-7-yloxycarbonyl)benzoic acid
CID 139819125
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-4-yl 2-methoxybenzoate
CID 531550
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
octan-4-yl 2-(methylamino)benzoate
CID 141292157
octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate
CID 3909046

Frequently Asked Questions

What is the IUPAC name of 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate?
The IUPAC name of 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate (CID 57324037) is 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate.
What is the SMILES notation for 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate?
The canonical SMILES for 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate is CCCCC(CC(CC)c1ccccc1)OC(=O)c1ccccc1OC(CCCC)CC(CC)c1ccccc1.
What is the InChIKey of 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate?
The InChIKey is QUVCKJBLXXTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O3/c1-5-9-23-33(27-29(7-3)31-19-13-11-14-20-31)39-36-26-18-17-25-35(36)37(38)40-34(24-10-6-2)28-30(8-4)32-21-15-12-16-22-32/h11-22,25-26,29-30,33-34H,5-10,23-24,27-28H2,1-4H3.
What are the key properties of 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate?
3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate has a molecular weight of 542.80 g/mol, XLogP of 10.51, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylnonan-5-yl 2-(3-phenylnonan-5-yloxy)benzoate is sourced from PubChem (CID 57324037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).