3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide

C23H26F2N2O5 — CID 55801852

IUPAC3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C=Cc2cccc(OC)c2OC(F)F)c1
InChIInChI=1S/C23H26F2N2O5/c1-3-31-14-6-13-26-22(29)17-8-4-9-18(15-17)27-20(28)12-11-16-7-5-10-19(30-2)21(16)32-23(24)25/h4-5,7-12,15,23H,3,6,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyUIVVSIMHUZQNTJ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.10
Rot. Bonds12

About 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide

3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide (PubChem CID 55801852) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide
PubChem CID55801852
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C=Cc2cccc(OC)c2OC(F)F)c1
InChIInChI=1S/C23H26F2N2O5/c1-3-31-14-6-13-26-22(29)17-8-4-9-18(15-17)27-20(28)12-11-16-7-5-10-19(30-2)21(16)32-23(24)25/h4-5,7-12,15,23H,3,6,13-14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyUIVVSIMHUZQNTJ-UHFFFAOYSA-N
XLogP4.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
N-(3-ethoxypropyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 55801583
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)benzamide
CID 17204984
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 55968926
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 31368150
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide (CID 55801852) is 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(NC(=O)C=Cc2cccc(OC)c2OC(F)F)c1.
What is the InChIKey of 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide?
The InChIKey is UIVVSIMHUZQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-3-31-14-6-13-26-22(29)17-8-4-9-18(15-17)27-20(28)12-11-16-7-5-10-19(30-2)21(16)32-23(24)25/h4-5,7-12,15,23H,3,6,13-14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide?
3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide has a molecular weight of 448.47 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 55801852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).