[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate

C28H32N2O3 — CID 54565580

IUPAC[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(OC[C@@H](C)CC)cc3)cn2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-6-7-8-9-22-10-12-24(13-11-22)28(31)33-27-19-29-26(18-30-27)23-14-16-25(17-15-23)32-20-21(3)5-2/h4,10-19,21H,1,5-9,20H2,2-3H3/t21-/m0/s1
InChIKeyZTOTVAYRBBCQNI-NRFANRHFSA-N
MW444.58 g/mol
LogP6.69
Rot. Bonds12

About [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate

[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate (PubChem CID 54565580) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate.

Molecular Properties

Compound Name[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate
PubChem CID54565580
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate
SMILESC=CCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(OC[C@@H](C)CC)cc3)cn2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-6-7-8-9-22-10-12-24(13-11-22)28(31)33-27-19-29-26(18-30-27)23-14-16-25(17-15-23)32-20-21(3)5-2/h4,10-19,21H,1,5-9,20H2,2-3H3/t21-/m0/s1
InChIKeyZTOTVAYRBBCQNI-NRFANRHFSA-N
XLogP6.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[5-(4-butylphenyl)pyrazin-2-yl] 4-propoxybenzoate
CID 70373500
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
[4-(2-methylbutoxy)phenyl] 3-chloro-4-(4-undec-10-enoxybenzoyl)oxybenzoate
CID 67732326

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate?
The IUPAC name of [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate (CID 54565580) is [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate.
What is the SMILES notation for [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate?
The canonical SMILES for [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate is C=CCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(OC[C@@H](C)CC)cc3)cn2)cc1.
What is the InChIKey of [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate?
The InChIKey is ZTOTVAYRBBCQNI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-6-7-8-9-22-10-12-24(13-11-22)28(31)33-27-19-29-26(18-30-27)23-14-16-25(17-15-23)32-20-21(3)5-2/h4,10-19,21H,1,5-9,20H2,2-3H3/t21-/m0/s1.
What are the key properties of [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate?
[5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate has a molecular weight of 444.58 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(2S)-2-methylbutoxy]phenyl]pyrazin-2-yl] 4-hex-5-enylbenzoate is sourced from PubChem (CID 54565580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).