N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide

C20H22ClIN2O4 — CID 90113191

IUPACN'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide
SMILESCCCOc1ccc(C(=O)N(Cl)NC(=O)c2ccc(OC(C)C)c(I)c2)cc1
InChIInChI=1S/C20H22ClIN2O4/c1-4-11-27-16-8-5-14(6-9-16)20(26)24(21)23-19(25)15-7-10-18(17(22)12-15)28-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,23,25)
InChIKeyVWFAOQIWUFJWCY-UHFFFAOYSA-N
MW516.76 g/mol
LogP4.81
Rot. Bonds7

About N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide

N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide (PubChem CID 90113191) has the molecular formula C20H22ClIN2O4 and a molecular weight of 516.76 g/mol. Its IUPAC name is N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide.

Molecular Properties

Compound NameN'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide
PubChem CID90113191
Molecular FormulaC20H22ClIN2O4
Molecular Weight516.76 g/mol
Exact Mass516.03
IUPAC NameN'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide
SMILESCCCOc1ccc(C(=O)N(Cl)NC(=O)c2ccc(OC(C)C)c(I)c2)cc1
InChIInChI=1S/C20H22ClIN2O4/c1-4-11-27-16-8-5-14(6-9-16)20(26)24(21)23-19(25)15-7-10-18(17(22)12-15)28-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,23,25)
InChIKeyVWFAOQIWUFJWCY-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.76
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodo-4-propan-2-yloxyphenyl)ethanone
CID 153246357
N-[(Z)-(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 99945386
3-ethoxy-N',N'-dimethyl-4-propoxybenzohydrazide
CID 9164038
methyl 2-[methyl-(4-propoxybenzoyl)amino]acetate
CID 43407552
N-(1-hydroxypropan-2-yl)-N-methyl-4-propoxybenzamide
CID 112548221
(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone
CID 175697504
N-(4-bromo-2-iodophenyl)-4-propoxybenzamide
CID 3888317
(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809
4-propoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726392
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
4-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096762
N-[(4-propan-2-yloxyphenyl)methyl]-3-propoxybenzamide
CID 43911104

Frequently Asked Questions

What is the IUPAC name of N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide?
The IUPAC name of N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide (CID 90113191) is N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide.
What is the SMILES notation for N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide?
The canonical SMILES for N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide is CCCOc1ccc(C(=O)N(Cl)NC(=O)c2ccc(OC(C)C)c(I)c2)cc1.
What is the InChIKey of N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide?
The InChIKey is VWFAOQIWUFJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClIN2O4/c1-4-11-27-16-8-5-14(6-9-16)20(26)24(21)23-19(25)15-7-10-18(17(22)12-15)28-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,23,25).
What are the key properties of N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide?
N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide has a molecular weight of 516.76 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-chloro-3-iodo-4-propan-2-yloxy-N'-(4-propoxybenzoyl)benzohydrazide is sourced from PubChem (CID 90113191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).