[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C27H20BrN3O4 — CID 6182259

IUPAC[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNC(=O)c1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H20BrN3O4/c28-21-12-10-20(11-13-21)27(34)35-22-14-8-18(9-15-22)16-30-31-25(32)17-29-26(33)24-7-3-5-19-4-1-2-6-23(19)24/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16-
InChIKeySJNBEZXKQWCVGB-UHBFCERESA-N
MW530.38 g/mol
LogP4.70
Rot. Bonds7

About [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6182259) has the molecular formula C27H20BrN3O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6182259
Molecular FormulaC27H20BrN3O4
Molecular Weight530.38 g/mol
Exact Mass529.06
IUPAC Name[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNC(=O)c1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H20BrN3O4/c28-21-12-10-20(11-13-21)27(34)35-22-14-8-18(9-15-22)16-30-31-25(32)17-29-26(33)24-7-3-5-19-4-1-2-6-23(19)24/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16-
InChIKeySJNBEZXKQWCVGB-UHBFCERESA-N
XLogP4.70
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6296924
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6271935
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 124541241
[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5443063
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
N-[(4-bromophenyl)methylideneamino]naphthalene-1-carboxamide
CID 1377406
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6182259) is [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(CNC(=O)c1cccc2ccccc12)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is SJNBEZXKQWCVGB-UHBFCERESA-N. The full InChI is InChI=1S/C27H20BrN3O4/c28-21-12-10-20(11-13-21)27(34)35-22-14-8-18(9-15-22)16-30-31-25(32)17-29-26(33)24-7-3-5-19-4-1-2-6-23(19)24/h1-16H,17H2,(H,29,33)(H,31,32)/b30-16-.
What are the key properties of [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 530.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6182259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).