(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid

C22H14F3NO4 — CID 22148340

IUPAC(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2F)c(F)c1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H14F3NO4/c23-15-5-3-4-14(12-15)21(27)26-18(22(28)29)11-13-8-9-20(17(25)10-13)30-19-7-2-1-6-16(19)24/h1-12H,(H,26,27)(H,28,29)/b18-11+
InChIKeyAAWMTVGPWYUJCC-WOJGMQOQSA-N
MW413.35 g/mol
LogP4.75
Rot. Bonds6

About (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid

(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 22148340) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID22148340
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2F)c(F)c1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H14F3NO4/c23-15-5-3-4-14(12-15)21(27)26-18(22(28)29)11-13-8-9-20(17(25)10-13)30-19-7-2-1-6-16(19)24/h1-12H,(H,26,27)(H,28,29)/b18-11+
InChIKeyAAWMTVGPWYUJCC-WOJGMQOQSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.75
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-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 22148069
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 22148060
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631783
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid (CID 22148340) is (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2ccccc2F)c(F)c1)NC(=O)c1cccc(F)c1.
What is the InChIKey of (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is AAWMTVGPWYUJCC-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H14F3NO4/c23-15-5-3-4-14(12-15)21(27)26-18(22(28)29)11-13-8-9-20(17(25)10-13)30-19-7-2-1-6-16(19)24/h1-12H,(H,26,27)(H,28,29)/b18-11+.
What are the key properties of (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid?
(E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 413.35 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3-fluorobenzoyl)amino]-3-[3-fluoro-4-(2-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).