(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol

C28H32F2N2O2 — CID 142168933

IUPAC(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol
SMILESCOC1=CCC=C(C(NC(C)c2ccc(F)c(F)c2)C2=CC=CC(N/C(C)=C(/C)O)=CC2)C=C1
InChIInChI=1S/C28H32F2N2O2/c1-18(20(3)33)31-24-9-5-7-21(11-14-24)28(22-8-6-10-25(34-4)15-12-22)32-19(2)23-13-16-26(29)27(30)17-23/h5,7-10,12-17,19,28,31-33H,6,11H2,1-4H3/b20-18-
InChIKeyKTIITPDDJJGJRK-ZZEZOPTASA-N
MW466.57 g/mol
LogP6.57
Rot. Bonds8

About (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol

(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol (PubChem CID 142168933) has the molecular formula C28H32F2N2O2 and a molecular weight of 466.57 g/mol. Its IUPAC name is (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol.

Molecular Properties

Compound Name(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol
PubChem CID142168933
Molecular FormulaC28H32F2N2O2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol
SMILESCOC1=CCC=C(C(NC(C)c2ccc(F)c(F)c2)C2=CC=CC(N/C(C)=C(/C)O)=CC2)C=C1
InChIInChI=1S/C28H32F2N2O2/c1-18(20(3)33)31-24-9-5-7-21(11-14-24)28(22-8-6-10-25(34-4)15-12-22)32-19(2)23-13-16-26(29)27(30)17-23/h5,7-10,12-17,19,28,31-33H,6,11H2,1-4H3/b20-18-
InChIKeyKTIITPDDJJGJRK-ZZEZOPTASA-N
XLogP6.57
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol?
The IUPAC name of (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol (CID 142168933) is (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol.
What is the SMILES notation for (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol?
The canonical SMILES for (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol is COC1=CCC=C(C(NC(C)c2ccc(F)c(F)c2)C2=CC=CC(N/C(C)=C(/C)O)=CC2)C=C1.
What is the InChIKey of (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol?
The InChIKey is KTIITPDDJJGJRK-ZZEZOPTASA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-18(20(3)33)31-24-9-5-7-21(11-14-24)28(22-8-6-10-25(34-4)15-12-22)32-19(2)23-13-16-26(29)27(30)17-23/h5,7-10,12-17,19,28,31-33H,6,11H2,1-4H3/b20-18-.
What are the key properties of (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol?
(Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol has a molecular weight of 466.57 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-[[1-(3,4-difluorophenyl)ethylamino]-(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]cyclohepta-1,4,6-trien-1-yl]amino]but-2-en-2-ol is sourced from PubChem (CID 142168933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).