[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate

C23H19BrN2O6 — CID 6321739

IUPAC[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
SMILESCOc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)/C=C\c3ccco3)cc2)c(Br)c1
InChIInChI=1S/C23H19BrN2O6/c1-29-19-8-10-21(20(24)13-19)31-15-22(27)26-25-14-16-4-6-18(7-5-16)32-23(28)11-9-17-3-2-12-30-17/h2-14H,15H2,1H3,(H,26,27)/b11-9-,25-14-
InChIKeyKQGLQVQMRXLREN-UJTTUSABSA-N
MW499.32 g/mol
LogP4.20
Rot. Bonds9

About [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate

[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6321739) has the molecular formula C23H19BrN2O6 and a molecular weight of 499.32 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
PubChem CID6321739
Molecular FormulaC23H19BrN2O6
Molecular Weight499.32 g/mol
Exact Mass498.04
IUPAC Name[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
SMILESCOc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)/C=C\c3ccco3)cc2)c(Br)c1
InChIInChI=1S/C23H19BrN2O6/c1-29-19-8-10-21(20(24)13-19)31-15-22(27)26-25-14-16-4-6-18(7-5-16)32-23(28)11-9-17-3-2-12-30-17/h2-14H,15H2,1H3,(H,26,27)/b11-9-,25-14-
InChIKeyKQGLQVQMRXLREN-UJTTUSABSA-N
XLogP4.20
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3983448
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 43907008
[4-[[[2-[2,6-dibromo-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4525505
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
2-(2-bromo-4-methylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5377482
[4-[[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 71950617
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
2-(2-bromo-4-propan-2-ylphenoxy)-N-(furan-2-ylmethylideneamino)acetamide
CID 1416781
2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide
CID 46501110

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (CID 6321739) is [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is COc1ccc(OCC(=O)N/N=C\c2ccc(OC(=O)/C=C\c3ccco3)cc2)c(Br)c1.
What is the InChIKey of [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is KQGLQVQMRXLREN-UJTTUSABSA-N. The full InChI is InChI=1S/C23H19BrN2O6/c1-29-19-8-10-21(20(24)13-19)31-15-22(27)26-25-14-16-4-6-18(7-5-16)32-23(28)11-9-17-3-2-12-30-17/h2-14H,15H2,1H3,(H,26,27)/b11-9-,25-14-.
What are the key properties of [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 499.32 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6321739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).