(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide

C18H16Br4N2O6 — CID 10078238

IUPAC(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(C/C(=N\O)C(=O)NCC(O)c2cc(Br)c(O)c(Br)c2)c(O)c1Br
InChIInChI=1S/C18H16Br4N2O6/c1-30-17-11(21)4-8(15(26)14(17)22)5-12(24-29)18(28)23-6-13(25)7-2-9(19)16(27)10(20)3-7/h2-4,13,25-27,29H,5-6H2,1H3,(H,23,28)/b24-12+
InChIKeyJSISCGQPWRFUCM-WYMPLXKRSA-N
MW675.95 g/mol
LogP4.38
Rot. Bonds7

About (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide

(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide (PubChem CID 10078238) has the molecular formula C18H16Br4N2O6 and a molecular weight of 675.95 g/mol. Its IUPAC name is (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide
PubChem CID10078238
Molecular FormulaC18H16Br4N2O6
Molecular Weight675.95 g/mol
Exact Mass671.77
IUPAC Name(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide
SMILESCOc1c(Br)cc(C/C(=N\O)C(=O)NCC(O)c2cc(Br)c(O)c(Br)c2)c(O)c1Br
InChIInChI=1S/C18H16Br4N2O6/c1-30-17-11(21)4-8(15(26)14(17)22)5-12(24-29)18(28)23-6-13(25)7-2-9(19)16(27)10(20)3-7/h2-4,13,25-27,29H,5-6H2,1H3,(H,23,28)/b24-12+
InChIKeyJSISCGQPWRFUCM-WYMPLXKRSA-N
XLogP4.38
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.95
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide (CID 10078238) is (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide is COc1c(Br)cc(C/C(=N\O)C(=O)NCC(O)c2cc(Br)c(O)c(Br)c2)c(O)c1Br.
What is the InChIKey of (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide?
The InChIKey is JSISCGQPWRFUCM-WYMPLXKRSA-N. The full InChI is InChI=1S/C18H16Br4N2O6/c1-30-17-11(21)4-8(15(26)14(17)22)5-12(24-29)18(28)23-6-13(25)7-2-9(19)16(27)10(20)3-7/h2-4,13,25-27,29H,5-6H2,1H3,(H,23,28)/b24-12+.
What are the key properties of (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide has a molecular weight of 675.95 g/mol, XLogP of 4.38, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 10078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).