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

C22H15Br2NO4 — CID 5279452

IUPAC(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2NO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyCZPQUWQZSDSUSX-UYRXBGFRSA-N
MW517.17 g/mol
LogP5.86
Rot. Bonds6

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

(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid (PubChem CID 5279452) has the molecular formula C22H15Br2NO4 and a molecular weight of 517.17 g/mol. Its IUPAC name is (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
PubChem CID5279452
Molecular FormulaC22H15Br2NO4
Molecular Weight517.17 g/mol
Exact Mass514.94
IUPAC Name(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H15Br2NO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKeyCZPQUWQZSDSUSX-UYRXBGFRSA-N
XLogP5.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 55.86
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-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid (CID 5279452) is (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is CZPQUWQZSDSUSX-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H15Br2NO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13-.
What are the key properties of (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid?
(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 517.17 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5279452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).