[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C29H32N2O6 — CID 6114040

IUPAC[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1
InChIInChI=1S/C29H32N2O6/c1-4-17-35-24-12-8-22(9-13-24)28(32)31-30-20-21-7-16-26(27(19-21)34-6-3)37-29(33)23-10-14-25(15-11-23)36-18-5-2/h7-16,19-20H,4-6,17-18H2,1-3H3,(H,31,32)/b30-20-
InChIKeyKGTDEBXJHBOHMS-COEJQBHMSA-N
MW504.58 g/mol
LogP5.65
Rot. Bonds13

About [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 6114040) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID6114040
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1
InChIInChI=1S/C29H32N2O6/c1-4-17-35-24-12-8-22(9-13-24)28(32)31-30-20-21-7-16-26(27(19-21)34-6-3)37-29(33)23-10-14-25(15-11-23)36-18-5-2/h7-16,19-20H,4-6,17-18H2,1-3H3,(H,31,32)/b30-20-
InChIKeyKGTDEBXJHBOHMS-COEJQBHMSA-N
XLogP5.65
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6092330
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3320878
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 51061998
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
3-ethoxy-4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 126322648
ethyl 2-[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 92659149
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 6114040) is [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)N/N=C\c2ccc(OC(=O)c3ccc(OCCC)cc3)c(OCC)c2)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is KGTDEBXJHBOHMS-COEJQBHMSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-4-17-35-24-12-8-22(9-13-24)28(32)31-30-20-21-7-16-26(27(19-21)34-6-3)37-29(33)23-10-14-25(15-11-23)36-18-5-2/h7-16,19-20H,4-6,17-18H2,1-3H3,(H,31,32)/b30-20-.
What are the key properties of [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 504.58 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 6114040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).