2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde

C50H46Br2Cl6N4O13 — CID 172955945

IUPAC2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2ccccc2Br)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cccc(C=O)c1O.NNC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrCl2N2O3.2C9H8Cl2O3.C9H10O3.C7H7BrN2O/c1-2-24-13-7-12(18)14(19)10(15(13)22)8-20-21-16(23)9-5-3-4-6-11(9)17;2*1-2-14-7-3-6(10)8(11)5(4-12)9(7)13;1-2-12-8-5-3-4-7(6-10)9(8)11;8-6-4-2-1-3-5(6)7(11)10-9/h3-8,22H,2H2,1H3,(H,21,23);2*3-4,13H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,9H2,(H,10,11)/b20-8+;;;;
InChIKeyKQISBLWOMGWFMU-UHAPEYMSSA-N
MW1283.46 g/mol
LogP13.10
Rot. Bonds15

About 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde

2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde (PubChem CID 172955945) has the molecular formula C50H46Br2Cl6N4O13 and a molecular weight of 1283.46 g/mol. Its IUPAC name is 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde
PubChem CID172955945
Molecular FormulaC50H46Br2Cl6N4O13
Molecular Weight1283.46 g/mol
Exact Mass1277.96
IUPAC Name2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2ccccc2Br)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cccc(C=O)c1O.NNC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrCl2N2O3.2C9H8Cl2O3.C9H10O3.C7H7BrN2O/c1-2-24-13-7-12(18)14(19)10(15(13)22)8-20-21-16(23)9-5-3-4-6-11(9)17;2*1-2-14-7-3-6(10)8(11)5(4-12)9(7)13;1-2-12-8-5-3-4-7(6-10)9(8)11;8-6-4-2-1-3-5(6)7(11)10-9/h3-8,22H,2H2,1H3,(H,21,23);2*3-4,13H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,9H2,(H,10,11)/b20-8+;;;;
InChIKeyKQISBLWOMGWFMU-UHAPEYMSSA-N
XLogP13.10
TPSA265.63 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.46
LogP ≤ 513.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135926011
3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135590040
N-[(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 3611587
2-bromo-N-[(5-chloro-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 139301919
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
2-amino-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 136787439
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 139301914
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135641587
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3632483
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 135717463

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde?
The IUPAC name of 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde (CID 172955945) is 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde.
What is the SMILES notation for 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde?
The canonical SMILES for 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde is CCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2ccccc2Br)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cc(Cl)c(Cl)c(C=O)c1O.CCOc1cccc(C=O)c1O.NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde?
The InChIKey is KQISBLWOMGWFMU-UHAPEYMSSA-N. The full InChI is InChI=1S/C16H13BrCl2N2O3.2C9H8Cl2O3.C9H10O3.C7H7BrN2O/c1-2-24-13-7-12(18)14(19)10(15(13)22)8-20-21-16(23)9-5-3-4-6-11(9)17;2*1-2-14-7-3-6(10)8(11)5(4-12)9(7)13;1-2-12-8-5-3-4-7(6-10)9(8)11;8-6-4-2-1-3-5(6)7(11)10-9/h3-8,22H,2H2,1H3,(H,21,23);2*3-4,13H,2H2,1H3;3-6,11H,2H2,1H3;1-4H,9H2,(H,10,11)/b20-8+;;;;.
What are the key properties of 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde?
2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde has a molecular weight of 1283.46 g/mol, XLogP of 13.10, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzohydrazide;2-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide;bis(2,3-dichloro-5-ethoxy-6-hydroxybenzaldehyde);3-ethoxy-2-hydroxybenzaldehyde is sourced from PubChem (CID 172955945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).