(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid

C25H22F2N2O4 — CID 11855840

IUPAC(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(CCOc1cc(C(=O)Nc2cc(F)ccc2F)ccc1/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C25H22F2N2O4/c1-29(20-5-3-2-4-6-20)13-14-33-23-15-18(8-7-17(23)9-12-24(30)31)25(32)28-22-16-19(26)10-11-21(22)27/h2-12,15-16H,13-14H2,1H3,(H,28,32)(H,30,31)/b12-9+
InChIKeyNICBZMNLSBDNNB-FMIVXFBMSA-N
MW452.46 g/mol
LogP4.83
Rot. Bonds9

About (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 11855840) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID11855840
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid
SMILESCN(CCOc1cc(C(=O)Nc2cc(F)ccc2F)ccc1/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C25H22F2N2O4/c1-29(20-5-3-2-4-6-20)13-14-33-23-15-18(8-7-17(23)9-12-24(30)31)25(32)28-22-16-19(26)10-11-21(22)27/h2-12,15-16H,13-14H2,1H3,(H,28,32)(H,30,31)/b12-9+
InChIKeyNICBZMNLSBDNNB-FMIVXFBMSA-N
XLogP4.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 11855841
N-(2,5-difluorophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2711419
N-(2,5-difluorophenyl)-4-phenylbenzamide
CID 7958887
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
CID 23016735
(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855564
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2,5-difluorophenyl)benzamide
CID 2711433
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
N-(2-aminophenyl)-4-[3-(2,5-difluorophenyl)prop-2-enoyl]benzamide
CID 68978674
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid (CID 11855840) is (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid is CN(CCOc1cc(C(=O)Nc2cc(F)ccc2F)ccc1/C=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is NICBZMNLSBDNNB-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-29(20-5-3-2-4-6-20)13-14-33-23-15-18(8-7-17(23)9-12-24(30)31)25(32)28-22-16-19(26)10-11-21(22)27/h2-12,15-16H,13-14H2,1H3,(H,28,32)(H,30,31)/b12-9+.
What are the key properties of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 452.46 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-[2-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11855840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).