[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C30H26BrN3O5 — CID 4636981

IUPAC[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H26BrN3O5/c1-2-16-38-24-13-10-21(11-14-24)30(37)39-27-15-12-23(31)17-22(27)18-33-34-28(35)19-32-29(36)26-9-5-7-20-6-3-4-8-25(20)26/h3-15,17-18H,2,16,19H2,1H3,(H,32,36)(H,34,35)
InChIKeyUUNOPQXGZBUOGN-UHFFFAOYSA-N
MW588.46 g/mol
LogP5.49
Rot. Bonds10

About [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 4636981) has the molecular formula C30H26BrN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID4636981
Molecular FormulaC30H26BrN3O5
Molecular Weight588.46 g/mol
Exact Mass587.11
IUPAC Name[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H26BrN3O5/c1-2-16-38-24-13-10-21(11-14-24)30(37)39-27-15-12-23(31)17-22(27)18-33-34-28(35)19-32-29(36)26-9-5-7-20-6-3-4-8-25(20)26/h3-15,17-18H,2,16,19H2,1H3,(H,32,36)(H,34,35)
InChIKeyUUNOPQXGZBUOGN-UHFFFAOYSA-N
XLogP5.49
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3457910
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3703867
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3874533

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 4636981) is [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is UUNOPQXGZBUOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O5/c1-2-16-38-24-13-10-21(11-14-24)30(37)39-27-15-12-23(31)17-22(27)18-33-34-28(35)19-32-29(36)26-9-5-7-20-6-3-4-8-25(20)26/h3-15,17-18H,2,16,19H2,1H3,(H,32,36)(H,34,35).
What are the key properties of [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 588.46 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 4636981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).