(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid

C26H22BrNO4 — CID 58631586

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1CCc2ccccc2C1
InChIInChI=1S/C26H22BrNO4/c27-22-7-3-4-8-24(22)32-21-13-9-17(10-14-21)15-23(26(30)31)28-25(29)20-12-11-18-5-1-2-6-19(18)16-20/h1-10,13-15,20H,11-12,16H2,(H,28,29)(H,30,31)/b23-15-
InChIKeyCOLUEDHKYRBVPF-HAHDFKILSA-N
MW492.37 g/mol
LogP5.59
Rot. Bonds6

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid (PubChem CID 58631586) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid
PubChem CID58631586
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1CCc2ccccc2C1
InChIInChI=1S/C26H22BrNO4/c27-22-7-3-4-8-24(22)32-21-13-9-17(10-14-21)15-23(26(30)31)28-25(29)20-12-11-18-5-1-2-6-19(18)16-20/h1-10,13-15,20H,11-12,16H2,(H,28,29)(H,30,31)/b23-15-
InChIKeyCOLUEDHKYRBVPF-HAHDFKILSA-N
XLogP5.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.59
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-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid (CID 58631586) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)C1CCc2ccccc2C1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid?
The InChIKey is COLUEDHKYRBVPF-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-22-7-3-4-8-24(22)32-21-13-9-17(10-14-21)15-23(26(30)31)28-25(29)20-12-11-18-5-1-2-6-19(18)16-20/h1-10,13-15,20H,11-12,16H2,(H,28,29)(H,30,31)/b23-15-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid has a molecular weight of 492.37 g/mol, XLogP of 5.59, 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-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)prop-2-enoic acid is sourced from PubChem (CID 58631586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).