[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate

C57H70N4O6 — CID 160647311

IUPAC[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1
InChIInChI=1S/C29H36N2O3.C28H34N2O3/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)29(32)34-28-16-15-25(33-21-22(3)5-2)19-26(28)27-20-30-17-18-31-27;1-4-6-7-8-9-22-10-12-23(13-11-22)28(31)33-27-15-14-24(32-20-21(3)5-2)18-25(27)26-19-29-16-17-30-26/h11-20,22H,4-10,21H2,1-3H3;10-19,21H,4-9,20H2,1-3H3
InChIKeyRJYLNAJVLHLUFX-UHFFFAOYSA-N
MW907.21 g/mol
LogP14.21
Rot. Bonds25

About [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate

[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate (PubChem CID 160647311) has the molecular formula C57H70N4O6 and a molecular weight of 907.21 g/mol. Its IUPAC name is [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate
PubChem CID160647311
Molecular FormulaC57H70N4O6
Molecular Weight907.21 g/mol
Exact Mass906.53
IUPAC Name[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1
InChIInChI=1S/C29H36N2O3.C28H34N2O3/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)29(32)34-28-16-15-25(33-21-22(3)5-2)19-26(28)27-20-30-17-18-31-27;1-4-6-7-8-9-22-10-12-23(13-11-22)28(31)33-27-15-14-24(32-20-21(3)5-2)18-25(27)26-19-29-16-17-30-26/h11-20,22H,4-10,21H2,1-3H3;10-19,21H,4-9,20H2,1-3H3
InChIKeyRJYLNAJVLHLUFX-UHFFFAOYSA-N
XLogP14.21
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.21
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
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(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
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[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
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[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
2-[4-hexoxy-3-(2-methylbutoxy)phenyl]pyrazine
CID 57252907
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
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[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate?
The IUPAC name of [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate (CID 160647311) is [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate?
The canonical SMILES for [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1.CCCCCCc1ccc(C(=O)Oc2ccc(OCC(C)CC)cc2-c2cnccn2)cc1.
What is the InChIKey of [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate?
The InChIKey is RJYLNAJVLHLUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3.C28H34N2O3/c1-4-6-7-8-9-10-23-11-13-24(14-12-23)29(32)34-28-16-15-25(33-21-22(3)5-2)19-26(28)27-20-30-17-18-31-27;1-4-6-7-8-9-22-10-12-23(13-11-22)28(31)33-27-15-14-24(32-20-21(3)5-2)18-25(27)26-19-29-16-17-30-26/h11-20,22H,4-10,21H2,1-3H3;10-19,21H,4-9,20H2,1-3H3.
What are the key properties of [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate?
[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate has a molecular weight of 907.21 g/mol, XLogP of 14.21, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-heptylbenzoate;[4-(2-methylbutoxy)-2-pyrazin-2-ylphenyl] 4-hexylbenzoate is sourced from PubChem (CID 160647311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).