ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate

C28H29F2N3O6 — CID 15967044

IUPACethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
SMILESCCOC(=O)C(Nc1ccc(/C(N)=N/C(=O)Oc2ccc(F)cc2)cc1)c1cc(OCC)cc(OCC)c1F
InChIInChI=1S/C28H29F2N3O6/c1-4-36-21-15-22(24(30)23(16-21)37-5-2)25(27(34)38-6-3)32-19-11-7-17(8-12-19)26(31)33-28(35)39-20-13-9-18(29)10-14-20/h7-16,25,32H,4-6H2,1-3H3,(H2,31,33,35)
InChIKeyCGZWIDGYLZLRQJ-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.38
Rot. Bonds11

About ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate

ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate (PubChem CID 15967044) has the molecular formula C28H29F2N3O6 and a molecular weight of 541.55 g/mol. Its IUPAC name is ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
PubChem CID15967044
Molecular FormulaC28H29F2N3O6
Molecular Weight541.55 g/mol
Exact Mass541.20
IUPAC Nameethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
SMILESCCOC(=O)C(Nc1ccc(/C(N)=N/C(=O)Oc2ccc(F)cc2)cc1)c1cc(OCC)cc(OCC)c1F
InChIInChI=1S/C28H29F2N3O6/c1-4-36-21-15-22(24(30)23(16-21)37-5-2)25(27(34)38-6-3)32-19-11-7-17(8-12-19)26(31)33-28(35)39-20-13-9-18(29)10-14-20/h7-16,25,32H,4-6H2,1-3H3,(H2,31,33,35)
InChIKeyCGZWIDGYLZLRQJ-UHFFFAOYSA-N
XLogP5.38
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
CID 22040031
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
ethyl 2-(4-fluoroanilino)-2-(2-fluorophenyl)acetate
CID 60992471
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
CID 22871022
(2S)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxyphenyl]acetic acid
CID 70003204
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate?
The IUPAC name of ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate (CID 15967044) is ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate.
What is the SMILES notation for ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate?
The canonical SMILES for ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate is CCOC(=O)C(Nc1ccc(/C(N)=N/C(=O)Oc2ccc(F)cc2)cc1)c1cc(OCC)cc(OCC)c1F.
What is the InChIKey of ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate?
The InChIKey is CGZWIDGYLZLRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O6/c1-4-36-21-15-22(24(30)23(16-21)37-5-2)25(27(34)38-6-3)32-19-11-7-17(8-12-19)26(31)33-28(35)39-20-13-9-18(29)10-14-20/h7-16,25,32H,4-6H2,1-3H3,(H2,31,33,35).
What are the key properties of ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate?
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate has a molecular weight of 541.55 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate is sourced from PubChem (CID 15967044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).