[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate

C27H23N3O4 — CID 136988106

IUPAC[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1ccccc1C(C/C(=N\O)c1ccnnc1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C27H23N3O4/c1-18-4-2-3-5-24(18)25(16-26(30-33)22-14-15-28-29-17-22)21-8-6-19(7-9-21)20-10-12-23(13-11-20)34-27(31)32/h2-15,17,25,33H,16H2,1H3,(H,31,32)/b30-26+
InChIKeyMVTLJVUFZCFQOI-URGPHPNLSA-N
MW453.50 g/mol
LogP5.91
Rot. Bonds7

About [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate

[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 136988106) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate
PubChem CID136988106
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1ccccc1C(C/C(=N\O)c1ccnnc1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C27H23N3O4/c1-18-4-2-3-5-24(18)25(16-26(30-33)22-14-15-28-29-17-22)21-8-6-19(7-9-21)20-10-12-23(13-11-20)34-27(31)32/h2-15,17,25,33H,16H2,1H3,(H,31,32)/b30-26+
InChIKeyMVTLJVUFZCFQOI-URGPHPNLSA-N
XLogP5.91
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
CID 136988110
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617
[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
CID 136622779
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
CID 76671564
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
CID 136622810
2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
CID 173006360
N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
CID 154041480

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate (CID 136988106) is [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate is Cc1ccccc1C(C/C(=N\O)c1ccnnc1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is MVTLJVUFZCFQOI-URGPHPNLSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-18-4-2-3-5-24(18)25(16-26(30-33)22-14-15-28-29-17-22)21-8-6-19(7-9-21)20-10-12-23(13-11-20)34-27(31)32/h2-15,17,25,33H,16H2,1H3,(H,31,32)/b30-26+.
What are the key properties of [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 453.50 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 136988106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).