[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate

C27H24F4N2O6 — CID 87260394

IUPAC[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
SMILESCOc1cc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C27H24F4N2O6/c1-36-23-14-16(3-9-24(34)37-11-10-17-12-19(32)15-20(33)13-17)2-8-22(23)38-25(35)18-4-6-21(7-5-18)39-27(30,31)26(28)29/h2-9,12-15,26H,10-11,32-33H2,1H3/b9-3+
InChIKeyHWIYIECLLPVAMA-YCRREMRBSA-N
MW548.49 g/mol
LogP5.11
Rot. Bonds11

About [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate

[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (PubChem CID 87260394) has the molecular formula C27H24F4N2O6 and a molecular weight of 548.49 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
PubChem CID87260394
Molecular FormulaC27H24F4N2O6
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC Name[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
SMILESCOc1cc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C27H24F4N2O6/c1-36-23-14-16(3-9-24(34)37-11-10-17-12-19(32)15-20(33)13-17)2-8-22(23)38-25(35)18-4-6-21(7-5-18)39-27(30,31)26(28)29/h2-9,12-15,26H,10-11,32-33H2,1H3/b9-3+
InChIKeyHWIYIECLLPVAMA-YCRREMRBSA-N
XLogP5.11
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 66823162
2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 87168828
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate (CID 87260394) is [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is COc1cc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)ccc1OC(=O)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
The InChIKey is HWIYIECLLPVAMA-YCRREMRBSA-N. The full InChI is InChI=1S/C27H24F4N2O6/c1-36-23-14-16(3-9-24(34)37-11-10-17-12-19(32)15-20(33)13-17)2-8-22(23)38-25(35)18-4-6-21(7-5-18)39-27(30,31)26(28)29/h2-9,12-15,26H,10-11,32-33H2,1H3/b9-3+.
What are the key properties of [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate?
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate has a molecular weight of 548.49 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate is sourced from PubChem (CID 87260394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).