(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide

C17H15Br3N2O4 — CID 15338207

IUPAC(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Br)c1)=N\O
InChIInChI=1S/C17H15Br3N2O4/c18-11-5-9(1-2-15(11)23)3-4-21-17(25)14(22-26)8-10-6-12(19)16(24)13(20)7-10/h1-2,5-7,23-24,26H,3-4,8H2,(H,21,25)/b22-14-
InChIKeyQFAQAERRJYHBMR-HMAPJEAMSA-N
MW551.03 g/mol
LogP4.12
Rot. Bonds6

About (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide

(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide (PubChem CID 15338207) has the molecular formula C17H15Br3N2O4 and a molecular weight of 551.03 g/mol. Its IUPAC name is (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
PubChem CID15338207
Molecular FormulaC17H15Br3N2O4
Molecular Weight551.03 g/mol
Exact Mass547.86
IUPAC Name(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
SMILESO=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Br)c1)=N\O
InChIInChI=1S/C17H15Br3N2O4/c18-11-5-9(1-2-15(11)23)3-4-21-17(25)14(22-26)8-10-6-12(19)16(24)13(20)7-10/h1-2,5-7,23-24,26H,3-4,8H2,(H,21,25)/b22-14-
InChIKeyQFAQAERRJYHBMR-HMAPJEAMSA-N
XLogP4.12
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide (CID 15338207) is (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide is O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Br)c1)=N\O.
What is the InChIKey of (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide?
The InChIKey is QFAQAERRJYHBMR-HMAPJEAMSA-N. The full InChI is InChI=1S/C17H15Br3N2O4/c18-11-5-9(1-2-15(11)23)3-4-21-17(25)14(22-26)8-10-6-12(19)16(24)13(20)7-10/h1-2,5-7,23-24,26H,3-4,8H2,(H,21,25)/b22-14-.
What are the key properties of (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide?
(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide has a molecular weight of 551.03 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide is sourced from PubChem (CID 15338207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).