(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate

C34H41NO3 — CID 19846915

IUPAC(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C34H41NO3/c1-3-5-7-9-10-12-24-37-32-20-22-33(23-21-32)38-34(36)29-17-14-28(15-18-29)30-19-16-27(31(25-30)26-35)13-11-8-6-4-2/h14-23,25H,3-13,24H2,1-2H3
InChIKeyMHDXARURDXANED-UHFFFAOYSA-N
MW511.71 g/mol
LogP9.31
Rot. Bonds16

About (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate

(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate (PubChem CID 19846915) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate.

Molecular Properties

Compound Name(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
PubChem CID19846915
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Name(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCC)c(C#N)c3)cc2)cc1
InChIInChI=1S/C34H41NO3/c1-3-5-7-9-10-12-24-37-32-20-22-33(23-21-32)38-34(36)29-17-14-28(15-18-29)30-19-16-27(31(25-30)26-35)13-11-8-6-4-2/h14-23,25H,3-13,24H2,1-2H3
InChIKeyMHDXARURDXANED-UHFFFAOYSA-N
XLogP9.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 59.31
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'}

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
CID 19847016
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate?
The IUPAC name of (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate (CID 19846915) is (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate.
What is the SMILES notation for (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate?
The canonical SMILES for (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCCC)c(C#N)c3)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate?
The InChIKey is MHDXARURDXANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-3-5-7-9-10-12-24-37-32-20-22-33(23-21-32)38-34(36)29-17-14-28(15-18-29)30-19-16-27(31(25-30)26-35)13-11-8-6-4-2/h14-23,25H,3-13,24H2,1-2H3.
What are the key properties of (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate?
(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate has a molecular weight of 511.71 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate is sourced from PubChem (CID 19846915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).