[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C27H21ClN2O5 — CID 4534440

IUPAC[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O5/c1-33-25-15-18(9-14-24(25)35-27(32)20-10-12-21(28)13-11-20)16-29-30-26(31)17-34-23-8-4-6-19-5-2-3-7-22(19)23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyQUWIISONJPWKNY-UHFFFAOYSA-N
MW488.93 g/mol
LogP5.25
Rot. Bonds8

About [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4534440) has the molecular formula C27H21ClN2O5 and a molecular weight of 488.93 g/mol. Its IUPAC name is [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4534440
Molecular FormulaC27H21ClN2O5
Molecular Weight488.93 g/mol
Exact Mass488.11
IUPAC Name[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O5/c1-33-25-15-18(9-14-24(25)35-27(32)20-10-12-21(28)13-11-20)16-29-30-26(31)17-34-23-8-4-6-19-5-2-3-7-22(19)23/h2-16H,17H2,1H3,(H,30,31)
InChIKeyQUWIISONJPWKNY-UHFFFAOYSA-N
XLogP5.25
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
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

[2-methoxy-4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6267909
[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[2-methoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6061823
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4534440) is [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is QUWIISONJPWKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5/c1-33-25-15-18(9-14-24(25)35-27(32)20-10-12-21(28)13-11-20)16-29-30-26(31)17-34-23-8-4-6-19-5-2-3-7-22(19)23/h2-16H,17H2,1H3,(H,30,31).
What are the key properties of [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 488.93 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4534440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).