[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C30H23BrN2O3 — CID 4620113

IUPAC[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C30H23BrN2O3/c31-25-13-7-8-22(18-25)29(35)36-26-16-14-21(15-17-26)20-32-33-28(34)27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,20,27H,19H2,(H,33,34)
InChIKeyMWJAXIQXBPCIRS-UHFFFAOYSA-N
MW539.43 g/mol
LogP6.12
Rot. Bonds7

About [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 4620113) has the molecular formula C30H23BrN2O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID4620113
Molecular FormulaC30H23BrN2O3
Molecular Weight539.43 g/mol
Exact Mass538.09
IUPAC Name[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C30H23BrN2O3/c31-25-13-7-8-22(18-25)29(35)36-26-16-14-21(15-17-26)20-32-33-28(34)27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,20,27H,19H2,(H,33,34)
InChIKeyMWJAXIQXBPCIRS-UHFFFAOYSA-N
XLogP6.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 3683774
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4051908
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
2,2-diphenyl-N-[(4-phenylmethoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 4177056
[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3954958
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 16760798
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4052668
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 4620113) is [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(Oc1ccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is MWJAXIQXBPCIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O3/c31-25-13-7-8-22(18-25)29(35)36-26-16-14-21(15-17-26)20-32-33-28(34)27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,20,27H,19H2,(H,33,34).
What are the key properties of [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 539.43 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 4620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).