[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate

C45H52N2O6 — CID 89221975

IUPAC[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/COOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)/C=C/c4ccc(OCCCCCC)nc4)c32)cn1
InChIInChI=1S/C45H52N2O6/c1-3-5-7-9-29-49-40-22-19-34(32-46-40)14-13-31-51-53-39-18-12-16-37-26-28-45(44(37)39)27-25-36-15-11-17-38(43(36)45)52-42(48)24-21-35-20-23-41(47-33-35)50-30-10-8-6-4-2/h11-24,32-33H,3-10,25-31H2,1-2H3/b14-13+,24-21+
InChIKeyYBKXHMQZRMSAPU-ZFZDTVMUSA-N
MW716.92 g/mol
LogP10.22
Rot. Bonds20

About [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate

[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate (PubChem CID 89221975) has the molecular formula C45H52N2O6 and a molecular weight of 716.92 g/mol. Its IUPAC name is [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate
PubChem CID89221975
Molecular FormulaC45H52N2O6
Molecular Weight716.92 g/mol
Exact Mass716.38
IUPAC Name[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/COOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)/C=C/c4ccc(OCCCCCC)nc4)c32)cn1
InChIInChI=1S/C45H52N2O6/c1-3-5-7-9-29-49-40-22-19-34(32-46-40)14-13-31-51-53-39-18-12-16-37-26-28-45(44(37)39)27-25-36-15-11-17-38(43(36)45)52-42(48)24-21-35-20-23-41(47-33-35)50-30-10-8-6-4-2/h11-24,32-33H,3-10,25-31H2,1-2H3/b14-13+,24-21+
InChIKeyYBKXHMQZRMSAPU-ZFZDTVMUSA-N
XLogP10.22
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate
CID 72579362
[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 58657992
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271

Frequently Asked Questions

What is the IUPAC name of [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate (CID 89221975) is [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate is CCCCCCOc1ccc(/C=C/COOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)/C=C/c4ccc(OCCCCCC)nc4)c32)cn1.
What is the InChIKey of [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is YBKXHMQZRMSAPU-ZFZDTVMUSA-N. The full InChI is InChI=1S/C45H52N2O6/c1-3-5-7-9-29-49-40-22-19-34(32-46-40)14-13-31-51-53-39-18-12-16-37-26-28-45(44(37)39)27-25-36-15-11-17-38(43(36)45)52-42(48)24-21-35-20-23-41(47-33-35)50-30-10-8-6-4-2/h11-24,32-33H,3-10,25-31H2,1-2H3/b14-13+,24-21+.
What are the key properties of [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate?
[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 716.92 g/mol, XLogP of 10.22, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 89221975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).