(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid

C22H15F2NO4 — CID 22148069

IUPAC(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2cc(F)ccc2F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15F2NO4/c23-16-8-11-18(24)20(13-16)29-17-9-6-14(7-10-17)12-19(22(27)28)25-21(26)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b19-12+
InChIKeyDFNQXVLSMIZJGN-XDHOZWIPSA-N
MW395.36 g/mol
LogP4.61
Rot. Bonds6

About (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 22148069) has the molecular formula C22H15F2NO4 and a molecular weight of 395.36 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID22148069
Molecular FormulaC22H15F2NO4
Molecular Weight395.36 g/mol
Exact Mass395.10
IUPAC Name(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2cc(F)ccc2F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15F2NO4/c23-16-8-11-18(24)20(13-16)29-17-9-6-14(7-10-17)12-19(22(27)28)25-21(26)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b19-12+
InChIKeyDFNQXVLSMIZJGN-XDHOZWIPSA-N
XLogP4.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.61
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)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 22148060
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 22148340
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631783
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 22148336
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid (CID 22148069) is (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2cc(F)ccc2F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is DFNQXVLSMIZJGN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15F2NO4/c23-16-8-11-18(24)20(13-16)29-17-9-6-14(7-10-17)12-19(22(27)28)25-21(26)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)/b19-12+.
What are the key properties of (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 395.36 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).