[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate

C39H44O8 — CID 101395178

IUPAC[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1)COC(=O)C(=C)C
InChIInChI=1S/C39H44O8/c1-28(2)38(41)45-26-31(27-46-39(42)29(3)4)10-8-6-7-9-25-44-35-20-14-32(15-21-35)33-16-22-36(23-17-33)47-37(40)24-13-30-11-18-34(43-5)19-12-30/h11-24,31H,1,3,6-10,25-27H2,2,4-5H3/b24-13+
InChIKeySMCXBAZDIRGZSB-ZMOGYAJESA-N
MW640.77 g/mol
LogP8.17
Rot. Bonds19

About [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate

[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate (PubChem CID 101395178) has the molecular formula C39H44O8 and a molecular weight of 640.77 g/mol. Its IUPAC name is [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
PubChem CID101395178
Molecular FormulaC39H44O8
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Name[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1)COC(=O)C(=C)C
InChIInChI=1S/C39H44O8/c1-28(2)38(41)45-26-31(27-46-39(42)29(3)4)10-8-6-7-9-25-44-35-20-14-32(15-21-35)33-16-22-36(23-17-33)47-37(40)24-13-30-11-18-34(43-5)19-12-30/h11-24,31H,1,3,6-10,25-27H2,2,4-5H3/b24-13+
InChIKeySMCXBAZDIRGZSB-ZMOGYAJESA-N
XLogP8.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 58.17
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
CID 162519393
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
[4-[4-(7-formyl-5-methoxyoct-7-enoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145350911
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
[3-ethyl-2-[6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl]decyl] 2-methylprop-2-enoate
CID 67981518
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035

Frequently Asked Questions

What is the IUPAC name of [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate?
The IUPAC name of [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate (CID 101395178) is [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate?
The canonical SMILES for [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCCOc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(OC)cc3)cc2)cc1)COC(=O)C(=C)C.
What is the InChIKey of [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate?
The InChIKey is SMCXBAZDIRGZSB-ZMOGYAJESA-N. The full InChI is InChI=1S/C39H44O8/c1-28(2)38(41)45-26-31(27-46-39(42)29(3)4)10-8-6-7-9-25-44-35-20-14-32(15-21-35)33-16-22-36(23-17-33)47-37(40)24-13-30-11-18-34(43-5)19-12-30/h11-24,31H,1,3,6-10,25-27H2,2,4-5H3/b24-13+.
What are the key properties of [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate?
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate has a molecular weight of 640.77 g/mol, XLogP of 8.17, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101395178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).