[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate

C39H42N2O6 — CID 101016578

IUPAC[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H42N2O6/c1-3-26-44-34-20-12-32(13-21-34)38(42)46-36-16-8-30(9-17-36)28-40-24-6-5-7-25-41-29-31-10-18-37(19-11-31)47-39(43)33-14-22-35(23-15-33)45-27-4-2/h8-23,28-29H,3-7,24-27H2,1-2H3/b40-28+,41-29+
InChIKeyJTWNUMDOLBMIKO-ICKILNQYSA-N
MW634.77 g/mol
LogP8.41
Rot. Bonds18

About [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate

[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate (PubChem CID 101016578) has the molecular formula C39H42N2O6 and a molecular weight of 634.77 g/mol. Its IUPAC name is [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
PubChem CID101016578
Molecular FormulaC39H42N2O6
Molecular Weight634.77 g/mol
Exact Mass634.30
IUPAC Name[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H42N2O6/c1-3-26-44-34-20-12-32(13-21-34)38(42)46-36-16-8-30(9-17-36)28-40-24-6-5-7-25-41-29-31-10-18-37(19-11-31)47-39(43)33-14-22-35(23-15-33)45-27-4-2/h8-23,28-29H,3-7,24-27H2,1-2H3/b40-28+,41-29+
InChIKeyJTWNUMDOLBMIKO-ICKILNQYSA-N
XLogP8.41
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate with MolForge

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Related Compounds

[4-[8-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]octyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016601
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[4-[4-[[4-(4-ethoxybenzoyl)oxyphenyl]methylideneamino]butyliminomethyl]phenyl] 4-ethoxybenzoate
CID 101016570
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate (CID 101016578) is [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N/CCCCC/N=C/c3ccc(OC(=O)c4ccc(OCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate?
The InChIKey is JTWNUMDOLBMIKO-ICKILNQYSA-N. The full InChI is InChI=1S/C39H42N2O6/c1-3-26-44-34-20-12-32(13-21-34)38(42)46-36-16-8-30(9-17-36)28-40-24-6-5-7-25-41-29-31-10-18-37(19-11-31)47-39(43)33-14-22-35(23-15-33)45-27-4-2/h8-23,28-29H,3-7,24-27H2,1-2H3/b40-28+,41-29+.
What are the key properties of [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate?
[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate has a molecular weight of 634.77 g/mol, XLogP of 8.41, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 101016578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).