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

C24H19F2NO4 — CID 11855841

IUPAC(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2cc(F)ccc2F)cc1OCCc1ccccc1
InChIInChI=1S/C24H19F2NO4/c25-19-9-10-20(26)21(15-19)27-24(30)18-7-6-17(8-11-23(28)29)22(14-18)31-13-12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H,27,30)(H,28,29)/b11-8+
InChIKeyHRWCZEDPXBVXQU-DHZHZOJOSA-N
MW423.42 g/mol
LogP4.94
Rot. Bonds8

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

(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid (PubChem CID 11855841) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid
PubChem CID11855841
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)Nc2cc(F)ccc2F)cc1OCCc1ccccc1
InChIInChI=1S/C24H19F2NO4/c25-19-9-10-20(26)21(15-19)27-24(30)18-7-6-17(8-11-23(28)29)22(14-18)31-13-12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H,27,30)(H,28,29)/b11-8+
InChIKeyHRWCZEDPXBVXQU-DHZHZOJOSA-N
XLogP4.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(N-methylanilino)ethoxy]phenyl]prop-2-enoic acid
CID 11855840
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
CID 23016735
(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855564
3-bromo-N-(2-fluoro-5-nitrophenyl)-4-(2-phenylethoxy)benzamide
CID 17072686
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855838
N-(2,5-difluorophenyl)-4-phenylbenzamide
CID 7958887
N-(2-aminophenyl)-4-[3-(2,5-difluorophenyl)prop-2-enoyl]benzamide
CID 68978674
3-nitro-N-[2-(2-phenylethoxy)phenyl]benzamide
CID 55674920
N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-2-(2-phenylethoxy)benzamide
CID 26166889
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
4-chloro-N-(2,5-difluorophenyl)benzamide
CID 2969912

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid (CID 11855841) is (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)Nc2cc(F)ccc2F)cc1OCCc1ccccc1.
What is the InChIKey of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is HRWCZEDPXBVXQU-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-19-9-10-20(26)21(15-19)27-24(30)18-7-6-17(8-11-23(28)29)22(14-18)31-13-12-16-4-2-1-3-5-16/h1-11,14-15H,12-13H2,(H,27,30)(H,28,29)/b11-8+.
What are the key properties of (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 423.42 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,5-difluorophenyl)carbamoyl]-2-(2-phenylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 11855841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).