[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate

C37H40N2O8 — CID 76574853

IUPAC[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
SMILESCCCCOC(=O)C=Cc1ccc(-c2nnc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C(C)CC)cc4)cc3)o2)cc1
InChIInChI=1S/C37H40N2O8/c1-4-6-23-44-33(40)22-11-27-9-12-28(13-10-27)34-38-39-35(47-34)29-14-20-32(21-15-29)46-37(42)30-16-18-31(19-17-30)43-24-7-8-25-45-36(41)26(3)5-2/h9-22,26H,4-8,23-25H2,1-3H3
InChIKeyUMNFKHVDRUWUMY-UHFFFAOYSA-N
MW640.73 g/mol
LogP7.73
Rot. Bonds17

About [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate

[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate (PubChem CID 76574853) has the molecular formula C37H40N2O8 and a molecular weight of 640.73 g/mol. Its IUPAC name is [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
PubChem CID76574853
Molecular FormulaC37H40N2O8
Molecular Weight640.73 g/mol
Exact Mass640.28
IUPAC Name[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
SMILESCCCCOC(=O)C=Cc1ccc(-c2nnc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C(C)CC)cc4)cc3)o2)cc1
InChIInChI=1S/C37H40N2O8/c1-4-6-23-44-33(40)22-11-27-9-12-28(13-10-27)34-38-39-35(47-34)29-14-20-32(21-15-29)46-37(42)30-16-18-31(19-17-30)43-24-7-8-25-45-36(41)26(3)5-2/h9-22,26H,4-8,23-25H2,1-3H3
InChIKeyUMNFKHVDRUWUMY-UHFFFAOYSA-N
XLogP7.73
TPSA127.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate with MolForge

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Related Compounds

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
[4-[[(3R,3aR,6S,6aR)-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 58264564
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The IUPAC name of [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate (CID 76574853) is [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The canonical SMILES for [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate is CCCCOC(=O)C=Cc1ccc(-c2nnc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C(C)CC)cc4)cc3)o2)cc1.
What is the InChIKey of [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
The InChIKey is UMNFKHVDRUWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O8/c1-4-6-23-44-33(40)22-11-27-9-12-28(13-10-27)34-38-39-35(47-34)29-14-20-32(21-15-29)46-37(42)30-16-18-31(19-17-30)43-24-7-8-25-45-36(41)26(3)5-2/h9-22,26H,4-8,23-25H2,1-3H3.
What are the key properties of [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate?
[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate has a molecular weight of 640.73 g/mol, XLogP of 7.73, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate is sourced from PubChem (CID 76574853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).