[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate

C24H19FNO7- — CID 163182263

IUPAC[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate
SMILESCOc1ccc(C=CC(=O)c2cc(F)ccc2OC(=O)c2ccc(N([O-])O)cc2)cc1OC
InChIInChI=1S/C24H19FNO7/c1-31-22-11-4-15(13-23(22)32-2)3-10-20(27)19-14-17(25)7-12-21(19)33-24(28)16-5-8-18(9-6-16)26(29)30/h3-14,29H,1-2H3/q-1
InChIKeyHFWXIMTVSUYPKE-UHFFFAOYSA-N
MW452.41 g/mol
LogP4.65
Rot. Bonds8

About [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163182263) has the molecular formula C24H19FNO7- and a molecular weight of 452.41 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate
PubChem CID163182263
Molecular FormulaC24H19FNO7-
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate
SMILESCOc1ccc(C=CC(=O)c2cc(F)ccc2OC(=O)c2ccc(N([O-])O)cc2)cc1OC
InChIInChI=1S/C24H19FNO7/c1-31-22-11-4-15(13-23(22)32-2)3-10-20(27)19-14-17(25)7-12-21(19)33-24(28)16-5-8-18(9-6-16)26(29)30/h3-14,29H,1-2H3/q-1
InChIKeyHFWXIMTVSUYPKE-UHFFFAOYSA-N
XLogP4.65
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
CID 2917544
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
(E)-1-(5-fluoro-2-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 25486909

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate (CID 163182263) is [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate is COc1ccc(C=CC(=O)c2cc(F)ccc2OC(=O)c2ccc(N([O-])O)cc2)cc1OC.
What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is HFWXIMTVSUYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FNO7/c1-31-22-11-4-15(13-23(22)32-2)3-10-20(27)19-14-17(25)7-12-21(19)33-24(28)16-5-8-18(9-6-16)26(29)30/h3-14,29H,1-2H3/q-1.
What are the key properties of [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate?
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 452.41 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163182263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).