4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C29H32F3N5O7 — CID 68652276

IUPAC4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cccc(O)c2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C27H31N5O5.C2HF3O2/c1-4-36-23-15-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)27(35)32-31-26(34)19-6-5-7-21(33)14-19;3-2(4,5)1(6)7/h5-16,24,30,33H,4H2,1-3H3,(H3,28,29)(H,31,34)(H,32,35);(H,6,7)
InChIKeyCTZDFNVOQUGQGV-UHFFFAOYSA-N
MW619.60 g/mol
LogP4.11
Rot. Bonds10

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 68652276) has the molecular formula C29H32F3N5O7 and a molecular weight of 619.60 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID68652276
Molecular FormulaC29H32F3N5O7
Molecular Weight619.60 g/mol
Exact Mass619.23
IUPAC Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cccc(O)c2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C27H31N5O5.C2HF3O2/c1-4-36-23-15-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)27(35)32-31-26(34)19-6-5-7-21(33)14-19;3-2(4,5)1(6)7/h5-16,24,30,33H,4H2,1-3H3,(H3,28,29)(H,31,34)(H,32,35);(H,6,7)
InChIKeyCTZDFNVOQUGQGV-UHFFFAOYSA-N
XLogP4.11
TPSA196.09 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 54.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 68652276) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNC(=O)c2cccc(O)c2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is CTZDFNVOQUGQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5.C2HF3O2/c1-4-36-23-15-18(10-13-22(23)37-16(2)3)24(30-20-11-8-17(9-12-20)25(28)29)27(35)32-31-26(34)19-6-5-7-21(33)14-19;3-2(4,5)1(6)7/h5-16,24,30,33H,4H2,1-3H3,(H3,28,29)(H,31,34)(H,32,35);(H,6,7).
What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.60 g/mol, XLogP of 4.11, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-hydroxybenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68652276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).