ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate

C30H27F4NO4 — CID 58887631

IUPACethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
SMILESCCOC(=O)c1cc(NC(C)=O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C30H27F4NO4/c1-3-38-29(37)21-13-20(14-24(15-21)35-18(2)36)25-5-4-6-26(25)27-16-22(30(32,33)34)9-12-28(27)39-17-19-7-10-23(31)11-8-19/h7-16H,3-6,17H2,1-2H3,(H,35,36)
InChIKeyQIGKJFQLSYBZFW-UHFFFAOYSA-N
MW541.54 g/mol
LogP7.65
Rot. Bonds8

About ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate

ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (PubChem CID 58887631) has the molecular formula C30H27F4NO4 and a molecular weight of 541.54 g/mol. Its IUPAC name is ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
PubChem CID58887631
Molecular FormulaC30H27F4NO4
Molecular Weight541.54 g/mol
Exact Mass541.19
IUPAC Nameethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
SMILESCCOC(=O)c1cc(NC(C)=O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIInChI=1S/C30H27F4NO4/c1-3-38-29(37)21-13-20(14-24(15-21)35-18(2)36)25-5-4-6-26(25)27-16-22(30(32,33)34)9-12-28(27)39-17-19-7-10-23(31)11-8-19/h7-16H,3-6,17H2,1-2H3,(H,35,36)
InChIKeyQIGKJFQLSYBZFW-UHFFFAOYSA-N
XLogP7.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 142815831
3-acetamido-5-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 21112841
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(methanesulfonamido)benzoate
CID 90849175
3-[2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10238772
3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
CID 142815813
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 90852947
6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 87627432
3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
CID 141079399
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327
3-(butanoylamino)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 10030034
3-acetamido-5-[3-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-pyridinyl]benzoic acid
CID 11341720

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The IUPAC name of ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate (CID 58887631) is ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate.
What is the SMILES notation for ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The canonical SMILES for ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is CCOC(=O)c1cc(NC(C)=O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccc(F)cc3)CCC2)c1.
What is the InChIKey of ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
The InChIKey is QIGKJFQLSYBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4NO4/c1-3-38-29(37)21-13-20(14-24(15-21)35-18(2)36)25-5-4-6-26(25)27-16-22(30(32,33)34)9-12-28(27)39-17-19-7-10-23(31)11-8-19/h7-16H,3-6,17H2,1-2H3,(H,35,36).
What are the key properties of ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate?
ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate has a molecular weight of 541.54 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate is sourced from PubChem (CID 58887631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).