[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate

C30H31F3N2O6 — CID 175178360

IUPAC[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)c(OC)c2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C30H31F3N2O6/c1-3-39-29(37)25(21-15-22(34)18-23(35)16-21)14-19-6-9-24(10-7-19)41-28(36)20-8-11-26(27(17-20)38-2)40-13-5-4-12-30(31,32)33/h6-11,14-18H,3-5,12-13,34-35H2,1-2H3
InChIKeyFXAIPSWYKZCLFX-UHFFFAOYSA-N
MW572.58 g/mol
LogP6.29
Rot. Bonds12

About [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate

[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate (PubChem CID 175178360) has the molecular formula C30H31F3N2O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
PubChem CID175178360
Molecular FormulaC30H31F3N2O6
Molecular Weight572.58 g/mol
Exact Mass572.21
IUPAC Name[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)c(OC)c2)cc1)c1cc(N)cc(N)c1
InChIInChI=1S/C30H31F3N2O6/c1-3-39-29(37)25(21-15-22(34)18-23(35)16-21)14-19-6-9-24(10-7-19)41-28(36)20-8-11-26(27(17-20)38-2)40-13-5-4-12-30(31,32)33/h6-11,14-18H,3-5,12-13,34-35H2,1-2H3
InChIKeyFXAIPSWYKZCLFX-UHFFFAOYSA-N
XLogP6.29
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,4-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175181208
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 175184030
[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 175184893
[4-[(1E,8E)-5-(3,5-diaminophenyl)-4,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,4-trifluorobutoxy)benzoate
CID 87168977
2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66823415
[4-[2-(3,5-diaminophenyl)-3-hexoxy-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 175176492
[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 173076283
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
4-(3,5-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]methylidene]butanoic acid
CID 66822861
[4-[5-(3,5-diaminophenyl)-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 173022344
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate?
The IUPAC name of [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate (CID 175178360) is [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate.
What is the SMILES notation for [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate?
The canonical SMILES for [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate is CCOC(=O)C(=Cc1ccc(OC(=O)c2ccc(OCCCCC(F)(F)F)c(OC)c2)cc1)c1cc(N)cc(N)c1.
What is the InChIKey of [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate?
The InChIKey is FXAIPSWYKZCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O6/c1-3-39-29(37)25(21-15-22(34)18-23(35)16-21)14-19-6-9-24(10-7-19)41-28(36)20-8-11-26(27(17-20)38-2)40-13-5-4-12-30(31,32)33/h6-11,14-18H,3-5,12-13,34-35H2,1-2H3.
What are the key properties of [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate?
[4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate has a molecular weight of 572.58 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(5,5,5-trifluoropentoxy)benzoate is sourced from PubChem (CID 175178360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).