methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate

C35H32FNO4 — CID 67811262

IUPACmethyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H32FNO4/c1-40-33(38)22-16-26-15-21-30(32(23-26)41-24-27-11-6-3-7-12-27)34-31(14-8-13-25-9-4-2-5-10-25)35(39)37(34)29-19-17-28(36)18-20-29/h2-7,9-12,15-23,31,34H,8,13-14,24H2,1H3/b22-16+
InChIKeyOEAKPLDTDMOWBU-CJLVFECKSA-N
MW549.64 g/mol
LogP7.32
Rot. Bonds11

About methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate

methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 67811262) has the molecular formula C35H32FNO4 and a molecular weight of 549.64 g/mol. Its IUPAC name is methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate
PubChem CID67811262
Molecular FormulaC35H32FNO4
Molecular Weight549.64 g/mol
Exact Mass549.23
IUPAC Namemethyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H32FNO4/c1-40-33(38)22-16-26-15-21-30(32(23-26)41-24-27-11-6-3-7-12-27)34-31(14-8-13-25-9-4-2-5-10-25)35(39)37(34)29-19-17-28(36)18-20-29/h2-7,9-12,15-23,31,34H,8,13-14,24H2,1H3/b22-16+
InChIKeyOEAKPLDTDMOWBU-CJLVFECKSA-N
XLogP7.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(2-phenylmethoxyphenyl)azetidin-2-one
CID 68536977
[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70898449
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 58851118
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate
CID 89226233
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
CID 69256107
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 143339454
[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl] 2-phenylacetate
CID 67717117
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate (CID 67811262) is methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is OEAKPLDTDMOWBU-CJLVFECKSA-N. The full InChI is InChI=1S/C35H32FNO4/c1-40-33(38)22-16-26-15-21-30(32(23-26)41-24-27-11-6-3-7-12-27)34-31(14-8-13-25-9-4-2-5-10-25)35(39)37(34)29-19-17-28(36)18-20-29/h2-7,9-12,15-23,31,34H,8,13-14,24H2,1H3/b22-16+.
What are the key properties of methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 549.64 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]-3-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 67811262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).