[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate

C24H26N2O3 — CID 70373500

IUPAC[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
SMILESCCCCc1ccc(-c2cnc(OC(=O)c3ccc(OCCC)cc3)cn2)cc1
InChIInChI=1S/C24H26N2O3/c1-3-5-6-18-7-9-19(10-8-18)22-16-26-23(17-25-22)29-24(27)20-11-13-21(14-12-20)28-15-4-2/h7-14,16-17H,3-6,15H2,1-2H3
InChIKeyHMPBNTKSLYVEGP-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.49
Rot. Bonds9

About [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate

[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate (PubChem CID 70373500) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
PubChem CID70373500
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
SMILESCCCCc1ccc(-c2cnc(OC(=O)c3ccc(OCCC)cc3)cn2)cc1
InChIInChI=1S/C24H26N2O3/c1-3-5-6-18-7-9-19(10-8-18)22-16-26-23(17-25-22)29-24(27)20-11-13-21(14-12-20)28-15-4-2/h7-14,16-17H,3-6,15H2,1-2H3
InChIKeyHMPBNTKSLYVEGP-UHFFFAOYSA-N
XLogP5.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
2-[(4-butylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859908
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
(4-pentylphenyl) 5-(4-propoxyphenyl)pyrazine-2-carboxylate
CID 19859590
2-[(4-pentylphenyl)methoxy]-5-(4-propoxyphenyl)pyrazine
CID 19859086
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate
CID 54565580
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097

Frequently Asked Questions

What is the IUPAC name of [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate?
The IUPAC name of [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate (CID 70373500) is [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate?
The canonical SMILES for [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate is CCCCc1ccc(-c2cnc(OC(=O)c3ccc(OCCC)cc3)cn2)cc1.
What is the InChIKey of [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate?
The InChIKey is HMPBNTKSLYVEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-5-6-18-7-9-19(10-8-18)22-16-26-23(17-25-22)29-24(27)20-11-13-21(14-12-20)28-15-4-2/h7-14,16-17H,3-6,15H2,1-2H3.
What are the key properties of [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate?
[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate has a molecular weight of 390.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 70373500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).