6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate

C25H31NO4 — CID 59887041

IUPAC6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
SMILESC=Nc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C25H31NO4/c1-4-19(2)25(28)30-18-8-6-5-7-17-29-23-15-11-21(12-16-23)24(27)20-9-13-22(26-3)14-10-20/h9-16,19H,3-8,17-18H2,1-2H3
InChIKeyNNUXNNHTMBNHPV-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.78
Rot. Bonds13

About 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate

6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate (PubChem CID 59887041) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
PubChem CID59887041
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
SMILESC=Nc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C25H31NO4/c1-4-19(2)25(28)30-18-8-6-5-7-17-29-23-15-11-21(12-16-23)24(27)20-9-13-22(26-3)14-10-20/h9-16,19H,3-8,17-18H2,1-2H3
InChIKeyNNUXNNHTMBNHPV-UHFFFAOYSA-N
XLogP5.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 121289449
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate?
The IUPAC name of 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate (CID 59887041) is 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate.
What is the SMILES notation for 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate?
The canonical SMILES for 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate is C=Nc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)C(C)CC)cc2)cc1.
What is the InChIKey of 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate?
The InChIKey is NNUXNNHTMBNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-19(2)25(28)30-18-8-6-5-7-17-29-23-15-11-21(12-16-23)24(27)20-9-13-22(26-3)14-10-20/h9-16,19H,3-8,17-18H2,1-2H3.
What are the key properties of 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate?
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate has a molecular weight of 409.53 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate is sourced from PubChem (CID 59887041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).