3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol

C34H41ClF2N2O2 — CID 134434137

IUPAC3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol
SMILESC=C=C(NCC)c1ccc(OCCCCC2CCN(C(=C=C)C(O)(c3ccccc3)C(F)(F)CC=C)CC2)cc1Cl
InChIInChI=1S/C34H41ClF2N2O2/c1-5-21-33(36,37)34(40,27-15-10-9-11-16-27)32(7-3)39-22-19-26(20-23-39)14-12-13-24-41-28-17-18-29(30(35)25-28)31(6-2)38-8-4/h5,9-11,15-18,25-26,38,40H,1-3,8,12-14,19-24H2,4H3
InChIKeyJMRRXFNFOURDIX-UHFFFAOYSA-N
MW583.16 g/mol
LogP8.10
Rot. Bonds15

About 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol

3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol (PubChem CID 134434137) has the molecular formula C34H41ClF2N2O2 and a molecular weight of 583.16 g/mol. Its IUPAC name is 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol.

Molecular Properties

Compound Name3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol
PubChem CID134434137
Molecular FormulaC34H41ClF2N2O2
Molecular Weight583.16 g/mol
Exact Mass582.28
IUPAC Name3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol
SMILESC=C=C(NCC)c1ccc(OCCCCC2CCN(C(=C=C)C(O)(c3ccccc3)C(F)(F)CC=C)CC2)cc1Cl
InChIInChI=1S/C34H41ClF2N2O2/c1-5-21-33(36,37)34(40,27-15-10-9-11-16-27)32(7-3)39-22-19-26(20-23-39)14-12-13-24-41-28-17-18-29(30(35)25-28)31(6-2)38-8-4/h5,9-11,15-18,25-26,38,40H,1-3,8,12-14,19-24H2,4H3
InChIKeyJMRRXFNFOURDIX-UHFFFAOYSA-N
XLogP8.10
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol?
The IUPAC name of 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol (CID 134434137) is 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol.
What is the SMILES notation for 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol?
The canonical SMILES for 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol is C=C=C(NCC)c1ccc(OCCCCC2CCN(C(=C=C)C(O)(c3ccccc3)C(F)(F)CC=C)CC2)cc1Cl.
What is the InChIKey of 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol?
The InChIKey is JMRRXFNFOURDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClF2N2O2/c1-5-21-33(36,37)34(40,27-15-10-9-11-16-27)32(7-3)39-22-19-26(20-23-39)14-12-13-24-41-28-17-18-29(30(35)25-28)31(6-2)38-8-4/h5,9-11,15-18,25-26,38,40H,1-3,8,12-14,19-24H2,4H3.
What are the key properties of 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol?
3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol has a molecular weight of 583.16 g/mol, XLogP of 8.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-chloro-4-[1-(ethylamino)propa-1,2-dienyl]phenoxy]butyl]piperidin-1-yl]-5,5-difluoro-4-phenylocta-1,2,7-trien-4-ol is sourced from PubChem (CID 134434137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).