(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid

C22H15BrFNO4 — CID 5279450

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H15BrFNO4/c23-18-6-1-2-7-20(18)29-17-10-8-14(9-11-17)12-19(22(27)28)25-21(26)15-4-3-5-16(24)13-15/h1-13H,(H,25,26)(H,27,28)/b19-12-
InChIKeyLRAUMLMIFJKEDF-UNOMPAQXSA-N
MW456.27 g/mol
LogP5.24
Rot. Bonds6

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid (PubChem CID 5279450) has the molecular formula C22H15BrFNO4 and a molecular weight of 456.27 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
PubChem CID5279450
Molecular FormulaC22H15BrFNO4
Molecular Weight456.27 g/mol
Exact Mass455.02
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H15BrFNO4/c23-18-6-1-2-7-20(18)29-17-10-8-14(9-11-17)12-19(22(27)28)25-21(26)15-4-3-5-16(24)13-15/h1-13H,(H,25,26)(H,27,28)/b19-12-
InChIKeyLRAUMLMIFJKEDF-UNOMPAQXSA-N
XLogP5.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.27
LogP ≤ 55.24
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

(2Z)-2-(Benzoylamino)-3-(4-(2-bromophenoxy)phenyl)acrylic acid
CID 657131
(Z)-2-[(Adamantane-1-carbonyl)-amino]-3-[4-(2-bromo-phenoxy)-phenyl]-acrylic acid
CID 4369513
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
CID 5279449
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
CID 5279451
(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
CID 5279452
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-fluorobenzoyl)amino]prop-2-enoic acid
CID 5279453
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
CID 5279454
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3,4-difluorobenzoyl)amino]prop-2-enoic acid
CID 5279455
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 5279456
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 5279457
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 5279458
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid
CID 5279459

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid (CID 5279450) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1cccc(F)c1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid?
The InChIKey is LRAUMLMIFJKEDF-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H15BrFNO4/c23-18-6-1-2-7-20(18)29-17-10-8-14(9-11-17)12-19(22(27)28)25-21(26)15-4-3-5-16(24)13-15/h1-13H,(H,25,26)(H,27,28)/b19-12-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 456.27 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5279450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).