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

C56H93NO7 — CID 136679473

IUPAC[4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(C3=N[C@@H](C(C)CC)CO3)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C56H93NO7/c1-6-10-13-16-19-22-25-28-31-34-39-60-52-42-47(56(59)64-48-37-38-49(51(58)44-48)55-57-50(45-63-55)46(5)9-4)43-53(61-40-35-32-29-26-23-20-17-14-11-7-2)54(52)62-41-36-33-30-27-24-21-18-15-12-8-3/h37-38,42-44,46,50,58H,6-36,39-41,45H2,1-5H3/t46?,50-/m1/s1
InChIKeyFSRLYYFVTCMDAP-IMFNOYAGSA-N
MW892.36 g/mol
LogP16.70
Rot. Bonds41

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

[4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate (PubChem CID 136679473) has the molecular formula C56H93NO7 and a molecular weight of 892.36 g/mol. Its IUPAC name is [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate.

Molecular Properties

Compound Name[4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate
PubChem CID136679473
Molecular FormulaC56H93NO7
Molecular Weight892.36 g/mol
Exact Mass891.70
IUPAC Name[4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(C3=N[C@@H](C(C)CC)CO3)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C56H93NO7/c1-6-10-13-16-19-22-25-28-31-34-39-60-52-42-47(56(59)64-48-37-38-49(51(58)44-48)55-57-50(45-63-55)46(5)9-4)43-53(61-40-35-32-29-26-23-20-17-14-11-7-2)54(52)62-41-36-33-30-27-24-21-18-15-12-8-3/h37-38,42-44,46,50,58H,6-36,39-41,45H2,1-5H3/t46?,50-/m1/s1
InChIKeyFSRLYYFVTCMDAP-IMFNOYAGSA-N
XLogP16.70
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.36
LogP ≤ 516.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2S)-butan-2-yl]-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 4-(4-decoxyphenyl)benzoate
CID 136694534
5-decoxy-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 136694445
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 101463030
[5-amino-2-[4-amino-2-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101040963
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
[5-amino-2-[4-amino-2-[3,4,5-tri(tetradecoxy)benzoyl]peroxyphenyl]phenyl] 3,4,5-tri(tetradecoxy)benzenecarboperoxoate
CID 102277794
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate?
The IUPAC name of [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate (CID 136679473) is [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate.
What is the SMILES notation for [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate?
The canonical SMILES for [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate is CCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(C3=N[C@@H](C(C)CC)CO3)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate?
The InChIKey is FSRLYYFVTCMDAP-IMFNOYAGSA-N. The full InChI is InChI=1S/C56H93NO7/c1-6-10-13-16-19-22-25-28-31-34-39-60-52-42-47(56(59)64-48-37-38-49(51(58)44-48)55-57-50(45-63-55)46(5)9-4)43-53(61-40-35-32-29-26-23-20-17-14-11-7-2)54(52)62-41-36-33-30-27-24-21-18-15-12-8-3/h37-38,42-44,46,50,58H,6-36,39-41,45H2,1-5H3/t46?,50-/m1/s1.
What are the key properties of [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate?
[4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate has a molecular weight of 892.36 g/mol, XLogP of 16.70, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3-hydroxyphenyl] 3,4,5-tridodecoxybenzoate is sourced from PubChem (CID 136679473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).