[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate

C34H49NO5 — CID 25231962

IUPAC[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC2CC(c3ccc(OCCCCCCC)cc3)=NO2)cc1
InChIInChI=1S/C34H49NO5/c1-3-5-7-9-10-11-13-15-25-38-31-22-18-29(19-23-31)34(36)39-27-32-26-33(35-40-32)28-16-20-30(21-17-28)37-24-14-12-8-6-4-2/h16-23,32H,3-15,24-27H2,1-2H3
InChIKeyUAPXPDJGYDNYJG-UHFFFAOYSA-N
MW551.77 g/mol
LogP8.91
Rot. Bonds21

About [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate

[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate (PubChem CID 25231962) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate.

Molecular Properties

Compound Name[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
PubChem CID25231962
Molecular FormulaC34H49NO5
Molecular Weight551.77 g/mol
Exact Mass551.36
IUPAC Name[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC2CC(c3ccc(OCCCCCCC)cc3)=NO2)cc1
InChIInChI=1S/C34H49NO5/c1-3-5-7-9-10-11-13-15-25-38-31-22-18-29(19-23-31)34(36)39-27-32-26-33(35-40-32)28-16-20-30(21-17-28)37-24-14-12-8-6-4-2/h16-23,32H,3-15,24-27H2,1-2H3
InChIKeyUAPXPDJGYDNYJG-UHFFFAOYSA-N
XLogP8.91
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
2-methoxyethyl 4-decoxybenzoate
CID 54021370
[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
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054

Frequently Asked Questions

What is the IUPAC name of [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate?
The IUPAC name of [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate (CID 25231962) is [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate.
What is the SMILES notation for [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate?
The canonical SMILES for [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCC2CC(c3ccc(OCCCCCCC)cc3)=NO2)cc1.
What is the InChIKey of [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate?
The InChIKey is UAPXPDJGYDNYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO5/c1-3-5-7-9-10-11-13-15-25-38-31-22-18-29(19-23-31)34(36)39-27-32-26-33(35-40-32)28-16-20-30(21-17-28)37-24-14-12-8-6-4-2/h16-23,32H,3-15,24-27H2,1-2H3.
What are the key properties of [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate?
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate has a molecular weight of 551.77 g/mol, XLogP of 8.91, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate is sourced from PubChem (CID 25231962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).