(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid

C22H15BrFNO4 — CID 6480720

IUPAC(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2c(F)cccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15BrFNO4/c23-17-7-4-8-18(24)20(17)29-16-11-9-14(10-12-16)13-19(22(27)28)25-21(26)15-5-2-1-3-6-15/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyNMNNDISCDSODGD-UYRXBGFRSA-N
MW456.27 g/mol
LogP5.24
Rot. Bonds6

About (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid

(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 6480720) has the molecular formula C22H15BrFNO4 and a molecular weight of 456.27 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID6480720
Molecular FormulaC22H15BrFNO4
Molecular Weight456.27 g/mol
Exact Mass455.02
IUPAC Name(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2c(F)cccc2Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H15BrFNO4/c23-17-7-4-8-18(24)20(17)29-16-11-9-14(10-12-16)13-19(22(27)28)25-21(26)15-5-2-1-3-6-15/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyNMNNDISCDSODGD-UYRXBGFRSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid (CID 6480720) is (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2c(F)cccc2Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is NMNNDISCDSODGD-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15BrFNO4/c23-17-7-4-8-18(24)20(17)29-16-11-9-14(10-12-16)13-19(22(27)28)25-21(26)15-5-2-1-3-6-15/h1-13H,(H,25,26)(H,27,28)/b19-13-.
What are the key properties of (Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid?
(Z)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]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)-2-benzamido-3-[4-(2-bromo-6-fluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6480720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).