[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C33H30F3NO7 — CID 139569566

IUPAC[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCN(C(=O)/C=C\C=O)c1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H30F3NO7/c1-37(30(39)4-2-21-38)27-12-5-25(6-13-27)19-23-43-31(40)18-9-24-7-14-29(15-8-24)44-32(41)26-10-16-28(17-11-26)42-22-3-20-33(34,35)36/h2,4-18,21H,3,19-20,22-23H2,1H3/b4-2-,18-9+
InChIKeyXFEGLBOHVNMRMI-CLDYRXSUSA-N
MW609.60 g/mol
LogP6.14
Rot. Bonds14

About [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 139569566) has the molecular formula C33H30F3NO7 and a molecular weight of 609.60 g/mol. Its IUPAC name is [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID139569566
Molecular FormulaC33H30F3NO7
Molecular Weight609.60 g/mol
Exact Mass609.20
IUPAC Name[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCN(C(=O)/C=C\C=O)c1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H30F3NO7/c1-37(30(39)4-2-21-38)27-12-5-25(6-13-27)19-23-43-31(40)18-9-24-7-14-29(15-8-24)44-32(41)26-10-16-28(17-11-26)42-22-3-20-33(34,35)36/h2,4-18,21H,3,19-20,22-23H2,1H3/b4-2-,18-9+
InChIKeyXFEGLBOHVNMRMI-CLDYRXSUSA-N
XLogP6.14
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
[4-[4-[(E)-3-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 146209635
[4-[3-(2-ethoxyethoxy)-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91803918
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6,6,6-trifluorohexoxy)benzoate
CID 91455951
2-methoxyethyl 2-methylprop-2-enoate;[4-[(E)-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345604
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 139569566) is [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is CN(C(=O)/C=C\C=O)c1ccc(CCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is XFEGLBOHVNMRMI-CLDYRXSUSA-N. The full InChI is InChI=1S/C33H30F3NO7/c1-37(30(39)4-2-21-38)27-12-5-25(6-13-27)19-23-43-31(40)18-9-24-7-14-29(15-8-24)44-32(41)26-10-16-28(17-11-26)42-22-3-20-33(34,35)36/h2,4-18,21H,3,19-20,22-23H2,1H3/b4-2-,18-9+.
What are the key properties of [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 609.60 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 139569566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).