(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate

C37H47NO3 — CID 14474366

IUPAC(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C37H47NO3/c1-4-6-7-8-9-12-15-30-16-23-35(24-17-30)41-37(39)32-20-18-31(19-21-32)33-22-25-36(34(27-33)28-38)40-26-13-10-11-14-29(3)5-2/h16-25,27,29H,4-15,26H2,1-3H3/t29-/m0/s1
InChIKeyBURKEFVPIISAMW-LJAQVGFWSA-N
MW553.79 g/mol
LogP10.33
Rot. Bonds18

About (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate

(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate (PubChem CID 14474366) has the molecular formula C37H47NO3 and a molecular weight of 553.79 g/mol. Its IUPAC name is (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate.

Molecular Properties

Compound Name(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
PubChem CID14474366
Molecular FormulaC37H47NO3
Molecular Weight553.79 g/mol
Exact Mass553.36
IUPAC Name(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C37H47NO3/c1-4-6-7-8-9-12-15-30-16-23-35(24-17-30)41-37(39)32-20-18-31(19-21-32)33-22-25-36(34(27-33)28-38)40-26-13-10-11-14-29(3)5-2/h16-25,27,29H,4-15,26H2,1-3H3/t29-/m0/s1
InChIKeyBURKEFVPIISAMW-LJAQVGFWSA-N
XLogP10.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate with MolForge

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Related Compounds

(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
CID 19846915
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The IUPAC name of (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate (CID 14474366) is (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate.
What is the SMILES notation for (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The canonical SMILES for (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate is CCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC[C@@H](C)CC)c(C#N)c3)cc2)cc1.
What is the InChIKey of (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
The InChIKey is BURKEFVPIISAMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H47NO3/c1-4-6-7-8-9-12-15-30-16-23-35(24-17-30)41-37(39)32-20-18-31(19-21-32)33-22-25-36(34(27-33)28-38)40-26-13-10-11-14-29(3)5-2/h16-25,27,29H,4-15,26H2,1-3H3/t29-/m0/s1.
What are the key properties of (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate?
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate has a molecular weight of 553.79 g/mol, XLogP of 10.33, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate is sourced from PubChem (CID 14474366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).