tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide

C34H50N2O8 — CID 156713200

IUPACtert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)N(C)C=O.Cc1cc(OCCCCCOc2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C24H30O5.C8H14N2O3.C2H6/c1-18-16-22(13-10-20(18)17-25)28-15-7-5-6-14-27-21-11-8-19(9-12-21)23(26)29-24(2,3)4;1-9-8(13)7(4-3-5-11)10(2)6-12;1-2/h8-13,16-17H,5-7,14-15H2,1-4H3;5-7H,3-4H2,1-2H3,(H,9,13);1-2H3
InChIKeyXJELVHONSCVVFI-UHFFFAOYSA-N
MW614.78 g/mol
LogP5.59
Rot. Bonds16

About tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide

tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide (PubChem CID 156713200) has the molecular formula C34H50N2O8 and a molecular weight of 614.78 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
PubChem CID156713200
Molecular FormulaC34H50N2O8
Molecular Weight614.78 g/mol
Exact Mass614.36
IUPAC Nametert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)N(C)C=O.Cc1cc(OCCCCCOc2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O
InChIInChI=1S/C24H30O5.C8H14N2O3.C2H6/c1-18-16-22(13-10-20(18)17-25)28-15-7-5-6-14-27-21-11-8-19(9-12-21)23(26)29-24(2,3)4;1-9-8(13)7(4-3-5-11)10(2)6-12;1-2/h8-13,16-17H,5-7,14-15H2,1-4H3;5-7H,3-4H2,1-2H3,(H,9,13);1-2H3
InChIKeyXJELVHONSCVVFI-UHFFFAOYSA-N
XLogP5.59
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid
CID 156711601
2-formyl-4-[5-(4-hydroxybutoxy)pentoxy]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142365374
2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
CID 142365578
tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 178055584
5-[6-(6-amino-3-pyridinyl)hexoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155583753
methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
CID 171810853
N-ethyl-4-(4-formyl-3-methylphenoxy)butanamide
CID 59122301
2-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 79118702
acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
CID 155584061
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide?
The IUPAC name of tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide (CID 156713200) is tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide?
The canonical SMILES for tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide is CC.CNC(=O)C(CCC=O)N(C)C=O.Cc1cc(OCCCCCOc2ccc(C(=O)OC(C)(C)C)cc2)ccc1C=O.
What is the InChIKey of tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide?
The InChIKey is XJELVHONSCVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5.C8H14N2O3.C2H6/c1-18-16-22(13-10-20(18)17-25)28-15-7-5-6-14-27-21-11-8-19(9-12-21)23(26)29-24(2,3)4;1-9-8(13)7(4-3-5-11)10(2)6-12;1-2/h8-13,16-17H,5-7,14-15H2,1-4H3;5-7H,3-4H2,1-2H3,(H,9,13);1-2H3.
What are the key properties of tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide?
tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide has a molecular weight of 614.78 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 156713200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).