ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate

C26H23FN2O5 — CID 1352143

IUPACethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(F)cc2)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C26H23FN2O5/c1-3-34-26(32)18-10-14-20(15-11-18)28-25(31)22(16-17-8-12-19(27)13-9-17)29-24(30)21-6-4-5-7-23(21)33-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyMPLHOSZXOXKLRF-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.42
Rot. Bonds8

About ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate

ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate (PubChem CID 1352143) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
PubChem CID1352143
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Nameethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(F)cc2)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C26H23FN2O5/c1-3-34-26(32)18-10-14-20(15-11-18)28-25(31)22(16-17-8-12-19(27)13-9-17)29-24(30)21-6-4-5-7-23(21)33-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyMPLHOSZXOXKLRF-UHFFFAOYSA-N
XLogP4.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(E)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 5430854
3-[[(E)-3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2269758
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
ethyl 4-[[3-phenyl-2-(3-phenylprop-2-enoylamino)prop-2-enoyl]amino]benzoate
CID 1327921
ethyl 4-[[(Z)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]benzoate
CID 2296419
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate (CID 1352143) is ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=Cc2ccc(F)cc2)NC(=O)c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate?
The InChIKey is MPLHOSZXOXKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-3-34-26(32)18-10-14-20(15-11-18)28-25(31)22(16-17-8-12-19(27)13-9-17)29-24(30)21-6-4-5-7-23(21)33-2/h4-16H,3H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate?
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate has a molecular weight of 462.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1352143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).