[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C25H20BrN3O7 — CID 4979216

IUPAC[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(CNC(=O)C1COc2ccccc2O1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C25H20BrN3O7/c26-17-7-9-19(36-24(31)10-8-18-4-3-11-33-18)16(12-17)13-28-29-23(30)14-27-25(32)22-15-34-20-5-1-2-6-21(20)35-22/h1-13,22H,14-15H2,(H,27,32)(H,29,30)
InChIKeyXBAPCGRCXAPLRB-UHFFFAOYSA-N
MW554.35 g/mol
LogP3.07
Rot. Bonds8

About [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 4979216) has the molecular formula C25H20BrN3O7 and a molecular weight of 554.35 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID4979216
Molecular FormulaC25H20BrN3O7
Molecular Weight554.35 g/mol
Exact Mass553.05
IUPAC Name[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(CNC(=O)C1COc2ccccc2O1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1
InChIInChI=1S/C25H20BrN3O7/c26-17-7-9-19(36-24(31)10-8-18-4-3-11-33-18)16(12-17)13-28-29-23(30)14-27-25(32)22-15-34-20-5-1-2-6-21(20)35-22/h1-13,22H,14-15H2,(H,27,32)(H,29,30)
InChIKeyXBAPCGRCXAPLRB-UHFFFAOYSA-N
XLogP3.07
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3728518
[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4264776
[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3750127
(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136911335
N-[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46859010
[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41290558
(3R)-N-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136774324
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7514129
[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 3534483
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 4979216) is [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is O=C(CNC(=O)C1COc2ccccc2O1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1.
What is the InChIKey of [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is XBAPCGRCXAPLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O7/c26-17-7-9-19(36-24(31)10-8-18-4-3-11-33-18)16(12-17)13-28-29-23(30)14-27-25(32)22-15-34-20-5-1-2-6-21(20)35-22/h1-13,22H,14-15H2,(H,27,32)(H,29,30).
What are the key properties of [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 554.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 4979216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).