[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate

C32H28O6 — CID 158117516

IUPAC[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
SMILESC=CC(=O)Cc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(CC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C32H28O6/c1-4-25-21-29(37-31(35)18-13-22-7-9-23(10-8-22)19-27(33)5-2)16-17-30(25)38-32(36)26-14-11-24(12-15-26)20-28(34)6-3/h5-18,21H,2-4,19-20H2,1H3/b18-13+
InChIKeyDXSYLHUJIXOZDG-QGOAFFKASA-N
MW508.57 g/mol
LogP5.68
Rot. Bonds12

About [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate

[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate (PubChem CID 158117516) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate.

Molecular Properties

Compound Name[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
PubChem CID158117516
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
SMILESC=CC(=O)Cc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(CC(=O)C=C)cc3)c(CC)c2)cc1
InChIInChI=1S/C32H28O6/c1-4-25-21-29(37-31(35)18-13-22-7-9-23(10-8-22)19-27(33)5-2)16-17-30(25)38-32(36)26-14-11-24(12-15-26)20-28(34)6-3/h5-18,21H,2-4,19-20H2,1H3/b18-13+
InChIKeyDXSYLHUJIXOZDG-QGOAFFKASA-N
XLogP5.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
CID 158117515
[3-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 129281731
(3-ethyl-4-prop-2-enoyloxyphenyl) (E)-3-phenylprop-2-enoate
CID 59668576
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
CID 144756810
[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate
CID 59695939
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[2,3-dimethyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[2,3-dimethyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-methyl-4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[3-methyl-4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl] 3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161104418
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
methane;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[(E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxy-2,3-bis(trifluoromethyl)phenyl] (E)-3-[4-(prop-2-enoyloxymethoxy)phenyl]prop-2-enoate
CID 161423454

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate?
The IUPAC name of [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate (CID 158117516) is [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate.
What is the SMILES notation for [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate?
The canonical SMILES for [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate is C=CC(=O)Cc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)c3ccc(CC(=O)C=C)cc3)c(CC)c2)cc1.
What is the InChIKey of [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate?
The InChIKey is DXSYLHUJIXOZDG-QGOAFFKASA-N. The full InChI is InChI=1S/C32H28O6/c1-4-25-21-29(37-31(35)18-13-22-7-9-23(10-8-22)19-27(33)5-2)16-17-30(25)38-32(36)26-14-11-24(12-15-26)20-28(34)6-3/h5-18,21H,2-4,19-20H2,1H3/b18-13+.
What are the key properties of [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate?
[2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate has a molecular weight of 508.57 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-[(E)-3-[4-(2-oxobut-3-enyl)phenyl]prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate is sourced from PubChem (CID 158117516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).