[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C28H30N2O7 — CID 3628557

IUPAC[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(OC)cc3)cc2OCC)cc1
InChIInChI=1S/C28H30N2O7/c1-4-16-35-23-9-7-21(8-10-23)28(32)37-25-15-6-20(17-26(25)34-5-2)18-29-30-27(31)19-36-24-13-11-22(33-3)12-14-24/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,31)
InChIKeyNQHVJAUXKDVNEC-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.63
Rot. Bonds13

About [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 3628557) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
PubChem CID3628557
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(OC)cc3)cc2OCC)cc1
InChIInChI=1S/C28H30N2O7/c1-4-16-35-23-9-7-21(8-10-23)28(32)37-25-15-6-20(17-26(25)34-5-2)18-29-30-27(31)19-36-24-13-11-22(33-3)12-14-24/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,31)
InChIKeyNQHVJAUXKDVNEC-UHFFFAOYSA-N
XLogP4.63
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[2-ethoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6015092
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4601416
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6261178
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 3628557) is [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc(OC)cc3)cc2OCC)cc1.
What is the InChIKey of [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
The InChIKey is NQHVJAUXKDVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-4-16-35-23-9-7-21(8-10-23)28(32)37-25-15-6-20(17-26(25)34-5-2)18-29-30-27(31)19-36-24-13-11-22(33-3)12-14-24/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,31).
What are the key properties of [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 506.56 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 3628557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).