[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate

C27H29FN2O6 — CID 31400150

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C27H29FN2O6/c1-2-33-24-17-20(5-11-23(24)35-16-15-34-22-9-7-21(28)8-10-22)6-12-26(32)36-18-25(31)30-27(19-29)13-3-4-14-27/h5-12,17H,2-4,13-16,18H2,1H3,(H,30,31)/b12-6+
InChIKeyMWRBKFUIUPNDGU-WUXMJOGZSA-N
MW496.54 g/mol
LogP4.19
Rot. Bonds12

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate (PubChem CID 31400150) has the molecular formula C27H29FN2O6 and a molecular weight of 496.54 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate
PubChem CID31400150
Molecular FormulaC27H29FN2O6
Molecular Weight496.54 g/mol
Exact Mass496.20
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C27H29FN2O6/c1-2-33-24-17-20(5-11-23(24)35-16-15-34-22-9-7-21(28)8-10-22)6-12-26(32)36-18-25(31)30-27(19-29)13-3-4-14-27/h5-12,17H,2-4,13-16,18H2,1H3,(H,30,31)/b12-6+
InChIKeyMWRBKFUIUPNDGU-WUXMJOGZSA-N
XLogP4.19
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904349
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892674
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668943
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904277
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780709
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate (CID 31400150) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate?
The InChIKey is MWRBKFUIUPNDGU-WUXMJOGZSA-N. The full InChI is InChI=1S/C27H29FN2O6/c1-2-33-24-17-20(5-11-23(24)35-16-15-34-22-9-7-21(28)8-10-22)6-12-26(32)36-18-25(31)30-27(19-29)13-3-4-14-27/h5-12,17H,2-4,13-16,18H2,1H3,(H,30,31)/b12-6+.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate has a molecular weight of 496.54 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 31400150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).