[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate

C43H44O8 — CID 139908346

IUPAC[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate
SMILESCC(C)(C)COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H44O8/c1-42(2,3)28-48-34-17-7-30(8-18-34)11-25-40(46)50-36-21-13-32(14-22-36)38(44)27-39(45)33-15-23-37(24-16-33)51-41(47)26-12-31-9-19-35(20-10-31)49-29-43(4,5)6/h7-26H,27-29H2,1-6H3/b25-11+,26-12+
InChIKeyJUVBOAUNFBJWSQ-KOZSXFMUSA-N
MW688.82 g/mol
LogP9.23
Rot. Bonds14

About [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate

[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate (PubChem CID 139908346) has the molecular formula C43H44O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate
PubChem CID139908346
Molecular FormulaC43H44O8
Molecular Weight688.82 g/mol
Exact Mass688.30
IUPAC Name[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate
SMILESCC(C)(C)COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H44O8/c1-42(2,3)28-48-34-17-7-30(8-18-34)11-25-40(46)50-36-21-13-32(14-22-36)38(44)27-39(45)33-15-23-37(24-16-33)51-41(47)26-12-31-9-19-35(20-10-31)49-29-43(4,5)6/h7-26H,27-29H2,1-6H3/b25-11+,26-12+
InChIKeyJUVBOAUNFBJWSQ-KOZSXFMUSA-N
XLogP9.23
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate (CID 139908346) is [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate is CC(C)(C)COc1ccc(/C=C/C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)/C=C/c4ccc(OCC(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate?
The InChIKey is JUVBOAUNFBJWSQ-KOZSXFMUSA-N. The full InChI is InChI=1S/C43H44O8/c1-42(2,3)28-48-34-17-7-30(8-18-34)11-25-40(46)50-36-21-13-32(14-22-36)38(44)27-39(45)33-15-23-37(24-16-33)51-41(47)26-12-31-9-19-35(20-10-31)49-29-43(4,5)6/h7-26H,27-29H2,1-6H3/b25-11+,26-12+.
What are the key properties of [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate?
[4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate has a molecular weight of 688.82 g/mol, XLogP of 9.23, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-[4-(2,2-dimethylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 139908346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).