[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

C29H39N3O6 — CID 6091927

IUPAC[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1
InChIInChI=1S/C29H39N3O6/c1-4-6-7-8-9-10-11-12-27(33)30-21-28(34)32-31-20-22-13-18-25(26(19-22)36-3)38-29(35)23-14-16-24(17-15-23)37-5-2/h13-20H,4-12,21H2,1-3H3,(H,30,33)(H,32,34)/b31-20-
InChIKeyJSNQIMALWJOMFH-GTWSWNCMSA-N
MW525.65 g/mol
LogP5.02
Rot. Bonds17

About [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (PubChem CID 6091927) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
PubChem CID6091927
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1
InChIInChI=1S/C29H39N3O6/c1-4-6-7-8-9-10-11-12-27(33)30-21-28(34)32-31-20-22-13-18-25(26(19-22)36-3)38-29(35)23-14-16-24(17-15-23)37-5-2/h13-20H,4-12,21H2,1-3H3,(H,30,33)(H,32,34)/b31-20-
InChIKeyJSNQIMALWJOMFH-GTWSWNCMSA-N
XLogP5.02
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6000217
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[2-ethoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3667299
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
[4-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6382457
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6156832

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (CID 6091927) is [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is CCCCCCCCCC(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(OCC)cc2)c(OC)c1.
What is the InChIKey of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The InChIKey is JSNQIMALWJOMFH-GTWSWNCMSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-4-6-7-8-9-10-11-12-27(33)30-21-28(34)32-31-20-22-13-18-25(26(19-22)36-3)38-29(35)23-14-16-24(17-15-23)37-5-2/h13-20H,4-12,21H2,1-3H3,(H,30,33)(H,32,34)/b31-20-.
What are the key properties of [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate has a molecular weight of 525.65 g/mol, XLogP of 5.02, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 6091927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).