[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate

C36H45NO5 — CID 136694534

IUPAC[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C4=N[C@@H]([C@@H](C)CC)CO4)c(O)c3)cc2)cc1
InChIInChI=1S/C36H45NO5/c1-4-6-7-8-9-10-11-12-23-40-30-19-17-28(18-20-30)27-13-15-29(16-14-27)36(39)42-31-21-22-32(34(38)24-31)35-37-33(25-41-35)26(3)5-2/h13-22,24,26,33,38H,4-12,23,25H2,1-3H3/t26-,33+/m0/s1
InChIKeyJXXJODJTFQPYCM-OOOSNSGVSA-N
MW571.76 g/mol
LogP8.99
Rot. Bonds16

About [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate

[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 136694534) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID136694534
Molecular FormulaC36H45NO5
Molecular Weight571.76 g/mol
Exact Mass571.33
IUPAC Name[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C4=N[C@@H]([C@@H](C)CC)CO4)c(O)c3)cc2)cc1
InChIInChI=1S/C36H45NO5/c1-4-6-7-8-9-10-11-12-23-40-30-19-17-28(18-20-30)27-13-15-29(16-14-27)36(39)42-31-21-22-32(34(38)24-31)35-37-33(25-41-35)26(3)5-2/h13-22,24,26,33,38H,4-12,23,25H2,1-3H3/t26-,33+/m0/s1
InChIKeyJXXJODJTFQPYCM-OOOSNSGVSA-N
XLogP8.99
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 58.99
H-Bond Donors ≤ 51
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-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate
CID 136679473
5-decoxy-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 136694445
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate (CID 136694534) is [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C4=N[C@@H]([C@@H](C)CC)CO4)c(O)c3)cc2)cc1.
What is the InChIKey of [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate?
The InChIKey is JXXJODJTFQPYCM-OOOSNSGVSA-N. The full InChI is InChI=1S/C36H45NO5/c1-4-6-7-8-9-10-11-12-23-40-30-19-17-28(18-20-30)27-13-15-29(16-14-27)36(39)42-31-21-22-32(34(38)24-31)35-37-33(25-41-35)26(3)5-2/h13-22,24,26,33,38H,4-12,23,25H2,1-3H3/t26-,33+/m0/s1.
What are the key properties of [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate?
[4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 571.76 g/mol, XLogP of 8.99, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 136694534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).