[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate

C36H41N3O4 — CID 136808016

IUPAC[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C36H41N3O4/c1-3-4-5-6-7-8-9-13-26-42-32-21-16-29(17-22-32)18-25-35(40)43-33-23-19-30(20-24-33)37-27-34-28(2)38-39(36(34)41)31-14-11-10-12-15-31/h10-12,14-25,27,38H,3-9,13,26H2,1-2H3/b25-18+,37-27+
InChIKeyGXLBEEOMAJJTGS-LNVXUJDHSA-N
MW579.74 g/mol
LogP8.36
Rot. Bonds16

About [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate

[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate (PubChem CID 136808016) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
PubChem CID136808016
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC Name[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1
InChIInChI=1S/C36H41N3O4/c1-3-4-5-6-7-8-9-13-26-42-32-21-16-29(17-22-32)18-25-35(40)43-33-23-19-30(20-24-33)37-27-34-28(2)38-39(36(34)41)31-14-11-10-12-15-31/h10-12,14-25,27,38H,3-9,13,26H2,1-2H3/b25-18+,37-27+
InChIKeyGXLBEEOMAJJTGS-LNVXUJDHSA-N
XLogP8.36
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 132575740
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate (CID 136808016) is [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate is CCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1.
What is the InChIKey of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate?
The InChIKey is GXLBEEOMAJJTGS-LNVXUJDHSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-3-4-5-6-7-8-9-13-26-42-32-21-16-29(17-22-32)18-25-35(40)43-33-23-19-30(20-24-33)37-27-34-28(2)38-39(36(34)41)31-14-11-10-12-15-31/h10-12,14-25,27,38H,3-9,13,26H2,1-2H3/b25-18+,37-27+.
What are the key properties of [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate?
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate has a molecular weight of 579.74 g/mol, XLogP of 8.36, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate is sourced from PubChem (CID 136808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).