2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

C18H16Br2N2O5 — CID 1283223

IUPAC2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16Br2N2O5/c1-2-26-15-8-11(7-14(20)17(15)27-10-16(23)24)9-21-22-18(25)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyMUQRDFSWZSKYEO-UHFFFAOYSA-N
MW500.14 g/mol
LogP3.84
Rot. Bonds8

About 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 1283223) has the molecular formula C18H16Br2N2O5 and a molecular weight of 500.14 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID1283223
Molecular FormulaC18H16Br2N2O5
Molecular Weight500.14 g/mol
Exact Mass497.94
IUPAC Name2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)c2ccccc2Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16Br2N2O5/c1-2-26-15-8-11(7-14(20)17(15)27-10-16(23)24)9-21-22-18(25)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyMUQRDFSWZSKYEO-UHFFFAOYSA-N
XLogP3.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.14
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 1283223) is 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(C=NNC(=O)c2ccccc2Br)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is MUQRDFSWZSKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2O5/c1-2-26-15-8-11(7-14(20)17(15)27-10-16(23)24)9-21-22-18(25)12-5-3-4-6-13(12)19/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 500.14 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 1283223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).