2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C16H13BrN2O5 — CID 21370779

IUPAC2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C16H13BrN2O5/c17-11-3-6-14(20)13(7-11)16(23)19-18-8-10-1-4-12(5-2-10)24-9-15(21)22/h1-8,20H,9H2,(H,19,23)(H,21,22)/b18-8+
InChIKeyBACBEBDORZZJJC-QGMBQPNBSA-N
MW393.19 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 21370779) has the molecular formula C16H13BrN2O5 and a molecular weight of 393.19 g/mol. Its IUPAC name is 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID21370779
Molecular FormulaC16H13BrN2O5
Molecular Weight393.19 g/mol
Exact Mass392.00
IUPAC Name2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C16H13BrN2O5/c17-11-3-6-14(20)13(7-11)16(23)19-18-8-10-1-4-12(5-2-10)24-9-15(21)22/h1-8,20H,9H2,(H,19,23)(H,21,22)/b18-8+
InChIKeyBACBEBDORZZJJC-QGMBQPNBSA-N
XLogP2.38
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 21370780
2-[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5154612
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
2-[4-[(E)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6909519
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
2-[4-[(Z)-[(5-bromofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 6261259
2-(4-bromophenoxy)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749235
5-bromo-2-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 5335668
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
2-[4-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4035546
N-[[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 1105534
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 21370779) is 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is BACBEBDORZZJJC-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H13BrN2O5/c17-11-3-6-14(20)13(7-11)16(23)19-18-8-10-1-4-12(5-2-10)24-9-15(21)22/h1-8,20H,9H2,(H,19,23)(H,21,22)/b18-8+.
What are the key properties of 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 393.19 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21370779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).