(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate

C35H46O3 — CID 54118094

IUPAC(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(C(C)CCCCCC)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-10-11-15-27-37-31-23-21-30(22-24-31)33-17-13-14-18-34(33)35(36)38-32-25-19-29(20-26-32)28(3)16-12-9-7-5-2/h13-14,17-26,28H,4-12,15-16,27H2,1-3H3
InChIKeyNLTBWXYSACOLEL-UHFFFAOYSA-N
MW514.75 g/mol
LogP10.39
Rot. Bonds17

About (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate

(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate (PubChem CID 54118094) has the molecular formula C35H46O3 and a molecular weight of 514.75 g/mol. Its IUPAC name is (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
PubChem CID54118094
Molecular FormulaC35H46O3
Molecular Weight514.75 g/mol
Exact Mass514.34
IUPAC Name(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(C(C)CCCCCC)cc2)cc1
InChIInChI=1S/C35H46O3/c1-4-6-8-10-11-15-27-37-31-23-21-30(22-24-31)33-17-13-14-18-34(33)35(36)38-32-25-19-29(20-26-32)28(3)16-12-9-7-5-2/h13-14,17-26,28H,4-12,15-16,27H2,1-3H3
InChIKeyNLTBWXYSACOLEL-UHFFFAOYSA-N
XLogP10.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
(4-propoxyphenyl) 2-[4-(1-ethoxyethyl)phenyl]benzoate
CID 139681055
2-(4-decoxyphenyl)benzoic acid
CID 19898368
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717
dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
CID 70395967
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785

Frequently Asked Questions

What is the IUPAC name of (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate?
The IUPAC name of (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate (CID 54118094) is (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate?
The canonical SMILES for (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccccc2C(=O)Oc2ccc(C(C)CCCCCC)cc2)cc1.
What is the InChIKey of (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate?
The InChIKey is NLTBWXYSACOLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O3/c1-4-6-8-10-11-15-27-37-31-23-21-30(22-24-31)33-17-13-14-18-34(33)35(36)38-32-25-19-29(20-26-32)28(3)16-12-9-7-5-2/h13-14,17-26,28H,4-12,15-16,27H2,1-3H3.
What are the key properties of (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate?
(4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate has a molecular weight of 514.75 g/mol, XLogP of 10.39, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-ylphenyl) 2-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 54118094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).