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

C22H15FINO4 — CID 22148060

IUPAC(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H15FINO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13+
InChIKeyTYBIACAKSDKNDO-CPNJWEJPSA-N
MW503.27 g/mol
LogP5.08
Rot. Bonds6

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

(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid (PubChem CID 22148060) has the molecular formula C22H15FINO4 and a molecular weight of 503.27 g/mol. Its IUPAC name is (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
PubChem CID22148060
Molecular FormulaC22H15FINO4
Molecular Weight503.27 g/mol
Exact Mass503.00
IUPAC Name(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H15FINO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13+
InChIKeyTYBIACAKSDKNDO-CPNJWEJPSA-N
XLogP5.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 22148336
(Z)-2-[(3-fluoro-4-methylbenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631783
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
(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
(E)-3-[4-(2-iodophenoxy)phenyl]-2-(naphthalene-1-carbonylamino)prop-2-enoic acid
CID 22148545
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
N-[(Z)-3-amino-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7380729
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid (CID 22148060) is (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is TYBIACAKSDKNDO-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H15FINO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13+.
What are the key properties of (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid?
(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 503.27 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).