(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate

C25H28N2O4 — CID 3381345

IUPAC(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)c(C#N)c2C#N)cc1
InChIInChI=1S/C25H28N2O4/c1-3-5-7-15-29-20-11-9-19(10-12-20)25(28)31-24-14-13-23(30-16-8-6-4-2)21(17-26)22(24)18-27/h9-14H,3-8,15-16H2,1-2H3
InChIKeyNQOTXYNZSMFULC-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.79
Rot. Bonds12

About (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate

(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate (PubChem CID 3381345) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate.

Molecular Properties

Compound Name(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
PubChem CID3381345
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)c(C#N)c2C#N)cc1
InChIInChI=1S/C25H28N2O4/c1-3-5-7-15-29-20-11-9-19(10-12-20)25(28)31-24-14-13-23(30-16-8-6-4-2)21(17-26)22(24)18-27/h9-14H,3-8,15-16H2,1-2H3
InChIKeyNQOTXYNZSMFULC-UHFFFAOYSA-N
XLogP5.79
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 102175068
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate?
The IUPAC name of (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate (CID 3381345) is (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate.
What is the SMILES notation for (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate?
The canonical SMILES for (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(OCCCCC)c(C#N)c2C#N)cc1.
What is the InChIKey of (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate?
The InChIKey is NQOTXYNZSMFULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-5-7-15-29-20-11-9-19(10-12-20)25(28)31-24-14-13-23(30-16-8-6-4-2)21(17-26)22(24)18-27/h9-14H,3-8,15-16H2,1-2H3.
What are the key properties of (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate?
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate has a molecular weight of 420.51 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate is sourced from PubChem (CID 3381345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).