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

C23H18BrNO4 — CID 5279456

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1
InChIInChI=1S/C23H18BrNO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14-
InChIKeyBOBHYXBYGCVCLK-ZHZULCJRSA-N
MW452.30 g/mol
LogP5.41
Rot. Bonds6

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (PubChem CID 5279456) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
PubChem CID5279456
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1
InChIInChI=1S/C23H18BrNO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14-
InChIKeyBOBHYXBYGCVCLK-ZHZULCJRSA-N
XLogP5.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.41
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-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid (CID 5279456) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid is Cc1ccc(C(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)cc1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
The InChIKey is BOBHYXBYGCVCLK-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid has a molecular weight of 452.30 g/mol, XLogP of 5.41, 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-[(4-methylbenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5279456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).