3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide

C25H25Br3N2O4 — CID 4959647

IUPAC3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1Br
InChIInChI=1S/C25H25Br3N2O4/c1-2-3-4-5-12-33-21-10-7-17(14-20(21)27)25(32)30-29-23(31)15-34-22-11-6-16-13-18(26)8-9-19(16)24(22)28/h6-11,13-14H,2-5,12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyBZSZCDPOENJLOZ-UHFFFAOYSA-N
MW657.20 g/mol
LogP6.93
Rot. Bonds10

About 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide

3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide (PubChem CID 4959647) has the molecular formula C25H25Br3N2O4 and a molecular weight of 657.20 g/mol. Its IUPAC name is 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
PubChem CID4959647
Molecular FormulaC25H25Br3N2O4
Molecular Weight657.20 g/mol
Exact Mass653.94
IUPAC Name3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1Br
InChIInChI=1S/C25H25Br3N2O4/c1-2-3-4-5-12-33-21-10-7-17(14-20(21)27)25(32)30-29-23(31)15-34-22-11-6-16-13-18(26)8-9-19(16)24(22)28/h6-11,13-14H,2-5,12,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyBZSZCDPOENJLOZ-UHFFFAOYSA-N
XLogP6.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.20
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-pentoxybenzohydrazide
CID 4935386
5-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-2-hexoxybenzohydrazide
CID 17343536
3-bromo-N'-(2-ethoxyacetyl)-4-hexoxybenzohydrazide
CID 17140929
3-bromo-N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-4-ethoxybenzohydrazide
CID 17073886
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
CID 4925812
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
CID 3380438
3-bromo-N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351871
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
CID 3355476
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140455

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide?
The IUPAC name of 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide (CID 4959647) is 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide.
What is the SMILES notation for 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide?
The canonical SMILES for 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide is CCCCCCOc1ccc(C(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1Br.
What is the InChIKey of 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide?
The InChIKey is BZSZCDPOENJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br3N2O4/c1-2-3-4-5-12-33-21-10-7-17(14-20(21)27)25(32)30-29-23(31)15-34-22-11-6-16-13-18(26)8-9-19(16)24(22)28/h6-11,13-14H,2-5,12,15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide?
3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide has a molecular weight of 657.20 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-4-hexoxybenzohydrazide is sourced from PubChem (CID 4959647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).