pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate

C46H68O3 — CID 70395789

IUPACpentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate
SMILESCCCCCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H68O3/c1-5-8-10-12-14-16-17-19-21-26-43(25-7-3)49-46(47)45-28-23-22-27-44(45)42-35-33-41(34-36-42)40-31-29-39(30-32-40)38(4)48-37-24-20-18-15-13-11-9-6-2/h22-23,27-36,38,43H,5-21,24-26,37H2,1-4H3
InChIKeyIRLOZQQXWWFWEM-UHFFFAOYSA-N
MW669.05 g/mol
LogP14.49
Rot. Bonds27

About pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate

pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate (PubChem CID 70395789) has the molecular formula C46H68O3 and a molecular weight of 669.05 g/mol. Its IUPAC name is pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namepentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate
PubChem CID70395789
Molecular FormulaC46H68O3
Molecular Weight669.05 g/mol
Exact Mass668.52
IUPAC Namepentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate
SMILESCCCCCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H68O3/c1-5-8-10-12-14-16-17-19-21-26-43(25-7-3)49-46(47)45-28-23-22-27-44(45)42-35-33-41(34-36-42)40-31-29-39(30-32-40)38(4)48-37-24-20-18-15-13-11-9-6-2/h22-23,27-36,38,43H,5-21,24-26,37H2,1-4H3
InChIKeyIRLOZQQXWWFWEM-UHFFFAOYSA-N
XLogP14.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
CID 70395967
dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate
CID 70395586
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
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
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
(4-dodecan-4-yloxyphenyl) 4-[4-(1-hexoxyethyl)phenyl]benzoate
CID 57320669
tetradecan-4-yl 2-methoxybenzoate
CID 531550

Frequently Asked Questions

What is the IUPAC name of pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate?
The IUPAC name of pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate (CID 70395789) is pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate.
What is the SMILES notation for pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate?
The canonical SMILES for pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate is CCCCCCCCCCCC(CCC)OC(=O)c1ccccc1-c1ccc(-c2ccc(C(C)OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate?
The InChIKey is IRLOZQQXWWFWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68O3/c1-5-8-10-12-14-16-17-19-21-26-43(25-7-3)49-46(47)45-28-23-22-27-44(45)42-35-33-41(34-36-42)40-31-29-39(30-32-40)38(4)48-37-24-20-18-15-13-11-9-6-2/h22-23,27-36,38,43H,5-21,24-26,37H2,1-4H3.
What are the key properties of pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate?
pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate has a molecular weight of 669.05 g/mol, XLogP of 14.49, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate is sourced from PubChem (CID 70395789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).