[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C40H41NO10 — CID 20615344

IUPAC[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C40H41NO10/c1-4-38(44)49-26-8-6-24-47-32-16-10-30(11-17-32)14-22-37(43)41-36-21-20-34(28-35(36)29(3)42)51-40(46)23-15-31-12-18-33(19-13-31)48-25-7-9-27-50-39(45)5-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3,(H,41,43)/b22-14+,23-15+
InChIKeyMPEKSZFDIOTBDP-HOFJZWJUSA-N
MW695.76 g/mol
LogP6.94
Rot. Bonds21

About [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 20615344) has the molecular formula C40H41NO10 and a molecular weight of 695.76 g/mol. Its IUPAC name is [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID20615344
Molecular FormulaC40H41NO10
Molecular Weight695.76 g/mol
Exact Mass695.27
IUPAC Name[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C40H41NO10/c1-4-38(44)49-26-8-6-24-47-32-16-10-30(11-17-32)14-22-37(43)41-36-21-20-34(28-35(36)29(3)42)51-40(46)23-15-31-12-18-33(19-13-31)48-25-7-9-27-50-39(45)5-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3,(H,41,43)/b22-14+,23-15+
InChIKeyMPEKSZFDIOTBDP-HOFJZWJUSA-N
XLogP6.94
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
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'}

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Related Compounds

[3-acetyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 22976457
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
8-[4-[(E)-3-oxo-3-[3,6,7,10,11-pentakis[(E)-3-[4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]triphenylen-2-yl]prop-1-enyl]phenoxy]octyl prop-2-enoate
CID 18415590
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate
CID 168764606
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 20615344) is [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Nc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)cc2C(C)=O)cc1.
What is the InChIKey of [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is MPEKSZFDIOTBDP-HOFJZWJUSA-N. The full InChI is InChI=1S/C40H41NO10/c1-4-38(44)49-26-8-6-24-47-32-16-10-30(11-17-32)14-22-37(43)41-36-21-20-34(28-35(36)29(3)42)51-40(46)23-15-31-12-18-33(19-13-31)48-25-7-9-27-50-39(45)5-2/h4-5,10-23,28H,1-2,6-9,24-27H2,3H3,(H,41,43)/b22-14+,23-15+.
What are the key properties of [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 695.76 g/mol, XLogP of 6.94, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-4-[[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 20615344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).