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

C30H23N3O5 — CID 3954958

IUPAC[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1cccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N3O5/c34-28(27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24)32-31-20-21-8-7-13-26(18-21)38-29(35)22-14-16-25(17-15-22)33(36)37/h1-18,20,27H,19H2,(H,32,34)
InChIKeyUACVTEXOYDZJKM-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.27
Rot. Bonds8

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

[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 3954958) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID3954958
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(Oc1cccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23N3O5/c34-28(27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24)32-31-20-21-8-7-13-26(18-21)38-29(35)22-14-16-25(17-15-22)33(36)37/h1-18,20,27H,19H2,(H,32,34)
InChIKeyUACVTEXOYDZJKM-UHFFFAOYSA-N
XLogP5.27
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
(1R)-N-[(3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 1237555
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4620113
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4051908
N-[(2-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 3093090
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 3954958) is [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1cccc(C=NNC(=O)C2CC2(c2ccccc2)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is UACVTEXOYDZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5/c34-28(27-19-30(27,23-9-3-1-4-10-23)24-11-5-2-6-12-24)32-31-20-21-8-7-13-26(18-21)38-29(35)22-14-16-25(17-15-22)33(36)37/h1-18,20,27H,19H2,(H,32,34).
What are the key properties of [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 505.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3954958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).