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

C22H16BrNO5 — CID 5279449

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O
InChIInChI=1S/C22H16BrNO5/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-18(22(27)28)24-21(26)16-5-1-3-7-19(16)25/h1-13,25H,(H,24,26)(H,27,28)/b18-13-
InChIKeyNZSKSLIAJJMCSY-AQTBWJFISA-N
MW454.28 g/mol
LogP4.80
Rot. Bonds6

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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid (PubChem CID 5279449) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
PubChem CID5279449
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O
InChIInChI=1S/C22H16BrNO5/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-18(22(27)28)24-21(26)16-5-1-3-7-19(16)25/h1-13,25H,(H,24,26)(H,27,28)/b18-13-
InChIKeyNZSKSLIAJJMCSY-AQTBWJFISA-N
XLogP4.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-hydroxybenzoyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid (CID 5279449) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid?
The InChIKey is NZSKSLIAJJMCSY-AQTBWJFISA-N. The full InChI is InChI=1S/C22H16BrNO5/c23-17-6-2-4-8-20(17)29-15-11-9-14(10-12-15)13-18(22(27)28)24-21(26)16-5-1-3-7-19(16)25/h1-13,25H,(H,24,26)(H,27,28)/b18-13-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid has a molecular weight of 454.28 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 5279449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).