(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid

C26H21BrClNO4 — CID 58631753

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H21BrClNO4/c27-21-4-1-2-5-23(21)33-20-12-6-17(7-13-20)16-22(24(30)31)29-25(32)26(14-3-15-26)18-8-10-19(28)11-9-18/h1-2,4-13,16H,3,14-15H2,(H,29,32)(H,30,31)/b22-16-
InChIKeyFIVDKHHUMVZAPD-JWGURIENSA-N
MW526.81 g/mol
LogP6.56
Rot. Bonds7

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid (PubChem CID 58631753) has the molecular formula C26H21BrClNO4 and a molecular weight of 526.81 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid
PubChem CID58631753
Molecular FormulaC26H21BrClNO4
Molecular Weight526.81 g/mol
Exact Mass525.03
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H21BrClNO4/c27-21-4-1-2-5-23(21)33-20-12-6-17(7-13-20)16-22(24(30)31)29-25(32)26(14-3-15-26)18-8-10-19(28)11-9-18/h1-2,4-13,16H,3,14-15H2,(H,29,32)(H,30,31)/b22-16-
InChIKeyFIVDKHHUMVZAPD-JWGURIENSA-N
XLogP6.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.56
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)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid (CID 58631753) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid?
The InChIKey is FIVDKHHUMVZAPD-JWGURIENSA-N. The full InChI is InChI=1S/C26H21BrClNO4/c27-21-4-1-2-5-23(21)33-20-12-6-17(7-13-20)16-22(24(30)31)29-25(32)26(14-3-15-26)18-8-10-19(28)11-9-18/h1-2,4-13,16H,3,14-15H2,(H,29,32)(H,30,31)/b22-16-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid has a molecular weight of 526.81 g/mol, XLogP of 6.56, 7 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-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]prop-2-enoic acid is sourced from PubChem (CID 58631753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).