2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

C22H25BrN2O7 — CID 126320770

IUPAC2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)cc1OCC
InChIInChI=1S/C22H25BrN2O7/c1-4-29-17-8-7-15(11-18(17)30-5-2)22(28)25-24-12-14-9-16(23)21(32-13-20(26)27)19(10-14)31-6-3/h7-12H,4-6,13H2,1-3H3,(H,25,28)(H,26,27)/b24-12+
InChIKeyLYUNSKMAKMJQKK-WYMPLXKRSA-N
MW509.35 g/mol
LogP3.87
Rot. Bonds12

About 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid

2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126320770) has the molecular formula C22H25BrN2O7 and a molecular weight of 509.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126320770
Molecular FormulaC22H25BrN2O7
Molecular Weight509.35 g/mol
Exact Mass508.08
IUPAC Name2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)cc1OCC
InChIInChI=1S/C22H25BrN2O7/c1-4-29-17-8-7-15(11-18(17)30-5-2)22(28)25-24-12-14-9-16(23)21(32-13-20(26)27)19(10-14)31-6-3/h7-12H,4-6,13H2,1-3H3,(H,25,28)(H,26,27)/b24-12+
InChIKeyLYUNSKMAKMJQKK-WYMPLXKRSA-N
XLogP3.87
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317475
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid (CID 126320770) is 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(OCC)c2)cc1OCC.
What is the InChIKey of 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is LYUNSKMAKMJQKK-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H25BrN2O7/c1-4-29-17-8-7-15(11-18(17)30-5-2)22(28)25-24-12-14-9-16(23)21(32-13-20(26)27)19(10-14)31-6-3/h7-12H,4-6,13H2,1-3H3,(H,25,28)(H,26,27)/b24-12+.
What are the key properties of 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 509.35 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126320770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).