[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

C27H20BrClN2O4 — CID 51060286

IUPAC[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESCC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H20BrClN2O4/c1-17(34-22-12-10-18-6-2-3-7-19(18)15-22)26(32)31-30-16-20-14-21(28)11-13-25(20)35-27(33)23-8-4-5-9-24(23)29/h2-17H,1H3,(H,31,32)/b30-16+
InChIKeyDPMPPNOWZFEBIQ-OKCVXOCRSA-N
MW551.82 g/mol
LogP6.39
Rot. Bonds7

About [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 51060286) has the molecular formula C27H20BrClN2O4 and a molecular weight of 551.82 g/mol. Its IUPAC name is [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
PubChem CID51060286
Molecular FormulaC27H20BrClN2O4
Molecular Weight551.82 g/mol
Exact Mass550.03
IUPAC Name[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESCC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H20BrClN2O4/c1-17(34-22-12-10-18-6-2-3-7-19(18)15-22)26(32)31-30-16-20-14-21(28)11-13-25(20)35-27(33)23-8-4-5-9-24(23)29/h2-17H,1H3,(H,31,32)/b30-16+
InChIKeyDPMPPNOWZFEBIQ-OKCVXOCRSA-N
XLogP6.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 56.39
H-Bond Donors ≤ 51
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-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
(2R)-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 5458000
[4-bromo-2-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3823041
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135472410
[1-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3636885
[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 45055239
[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (CID 51060286) is [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is DPMPPNOWZFEBIQ-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H20BrClN2O4/c1-17(34-22-12-10-18-6-2-3-7-19(18)15-22)26(32)31-30-16-20-14-21(28)11-13-25(20)35-27(33)23-8-4-5-9-24(23)29/h2-17H,1H3,(H,31,32)/b30-16+.
What are the key properties of [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate has a molecular weight of 551.82 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 51060286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).