2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C20H18Br2N2O6 — CID 126323493

IUPAC2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1OC
InChIInChI=1S/C20H18Br2N2O6/c1-3-6-29-16-5-4-13(9-17(16)28-2)20(27)24-23-10-12-7-14(21)19(15(22)8-12)30-11-18(25)26/h3-5,7-10H,1,6,11H2,2H3,(H,24,27)(H,25,26)/b23-10+
InChIKeyPCGVUCXRWVLVNA-AUEPDCJTSA-N
MW542.18 g/mol
LogP4.01
Rot. Bonds10

About 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126323493) has the molecular formula C20H18Br2N2O6 and a molecular weight of 542.18 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126323493
Molecular FormulaC20H18Br2N2O6
Molecular Weight542.18 g/mol
Exact Mass539.95
IUPAC Name2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1OC
InChIInChI=1S/C20H18Br2N2O6/c1-3-6-29-16-5-4-13(9-17(16)28-2)20(27)24-23-10-12-7-14(21)19(15(22)8-12)30-11-18(25)26/h3-5,7-10H,1,6,11H2,2H3,(H,24,27)(H,25,26)/b23-10+
InChIKeyPCGVUCXRWVLVNA-AUEPDCJTSA-N
XLogP4.01
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.18
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316719
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331175
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 137143662

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126323493) is 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1OC.
What is the InChIKey of 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is PCGVUCXRWVLVNA-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18Br2N2O6/c1-3-6-29-16-5-4-13(9-17(16)28-2)20(27)24-23-10-12-7-14(21)19(15(22)8-12)30-11-18(25)26/h3-5,7-10H,1,6,11H2,2H3,(H,24,27)(H,25,26)/b23-10+.
What are the key properties of 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 542.18 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126323493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).