[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate

C26H29NO3 — CID 139624226

IUPAC[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCC)cn3)cc2)cc1
InChIInChI=1S/C26H29NO3/c1-3-5-6-7-20-8-11-23(12-9-20)26(28)30-24-15-13-22(14-16-24)25-17-10-21(18-27-25)19-29-4-2/h8-18H,3-7,19H2,1-2H3
InChIKeyPDWXCGBKOOKZAQ-UHFFFAOYSA-N
MW403.52 g/mol
LogP6.24
Rot. Bonds10

About [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate

[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate (PubChem CID 139624226) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
PubChem CID139624226
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCC)cn3)cc2)cc1
InChIInChI=1S/C26H29NO3/c1-3-5-6-7-20-8-11-23(12-9-20)26(28)30-24-15-13-22(14-16-24)25-17-10-21(18-27-25)19-29-4-2/h8-18H,3-7,19H2,1-2H3
InChIKeyPDWXCGBKOOKZAQ-UHFFFAOYSA-N
XLogP6.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 56.24
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-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544

Frequently Asked Questions

What is the IUPAC name of [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate?
The IUPAC name of [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate (CID 139624226) is [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(COCC)cn3)cc2)cc1.
What is the InChIKey of [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate?
The InChIKey is PDWXCGBKOOKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-3-5-6-7-20-8-11-23(12-9-20)26(28)30-24-15-13-22(14-16-24)25-17-10-21(18-27-25)19-29-4-2/h8-18H,3-7,19H2,1-2H3.
What are the key properties of [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate?
[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate has a molecular weight of 403.52 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 139624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).