(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid

C22H15BrClNO4 — CID 22148447

IUPAC(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15BrClNO4/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-19(22(27)28)25-21(26)16-5-1-3-7-18(16)24/h1-13H,(H,25,26)(H,27,28)/b19-13+
InChIKeyVRPOTSNVNXAGMA-CPNJWEJPSA-N
MW472.72 g/mol
LogP5.75
Rot. Bonds6

About (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid (PubChem CID 22148447) has the molecular formula C22H15BrClNO4 and a molecular weight of 472.72 g/mol. Its IUPAC name is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
PubChem CID22148447
Molecular FormulaC22H15BrClNO4
Molecular Weight472.72 g/mol
Exact Mass470.99
IUPAC Name(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H15BrClNO4/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-19(22(27)28)25-21(26)16-5-1-3-7-18(16)24/h1-13H,(H,25,26)(H,27,28)/b19-13+
InChIKeyVRPOTSNVNXAGMA-CPNJWEJPSA-N
XLogP5.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 55.75
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)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-chlorophenyl)acetyl]amino]prop-2-enoic acid
CID 6321106
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[3-(4-chlorophenyl)propanoylamino]prop-2-enoic acid
CID 22148260
3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylacetyl)amino]prop-2-enoic acid
CID 76843388
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
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-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 58631676
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(3-bromophenyl)acetyl]amino]prop-2-enoic acid
CID 22148162

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid (CID 22148447) is (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid?
The InChIKey is VRPOTSNVNXAGMA-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H15BrClNO4/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-19(22(27)28)25-21(26)16-5-1-3-7-18(16)24/h1-13H,(H,25,26)(H,27,28)/b19-13+.
What are the key properties of (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid?
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 472.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).