(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane

C58H97ClN2O6 — CID 145367119

IUPAC(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane
SMILESC=C(CC)/C(C)=C\C(C)C=O.CC.CC.CC.CCC.CCC.CCc1ccc(C(=O)Oc2ccc(Cl)nc2)cc1C.Cc1cc(C(=O)OCCCCCN2CCOCC2)ccc1C(C)(C)C
InChIInChI=1S/C21H33NO3.C15H14ClNO2.C10H16O.2C3H8.3C2H6/c1-17-16-18(8-9-19(17)21(2,3)4)20(23)25-13-7-5-6-10-22-11-14-24-15-12-22;1-3-11-4-5-12(8-10(11)2)15(18)19-13-6-7-14(16)17-9-13;1-5-9(3)10(4)6-8(2)7-11;2*1-3-2;3*1-2/h8-9,16H,5-7,10-15H2,1-4H3;4-9H,3H2,1-2H3;6-8H,3,5H2,1-2,4H3;2*3H2,1-2H3;3*1-2H3/b;;10-6-;;;;;
InChIKeyFZAJDQFDZDKNDV-XSZQAIHXSA-N
MW953.87 g/mol
LogP16.42
Rot. Bonds14

About (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane

(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane (PubChem CID 145367119) has the molecular formula C58H97ClN2O6 and a molecular weight of 953.87 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane
PubChem CID145367119
Molecular FormulaC58H97ClN2O6
Molecular Weight953.87 g/mol
Exact Mass952.70
IUPAC Name(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane
SMILESC=C(CC)/C(C)=C\C(C)C=O.CC.CC.CC.CCC.CCC.CCc1ccc(C(=O)Oc2ccc(Cl)nc2)cc1C.Cc1cc(C(=O)OCCCCCN2CCOCC2)ccc1C(C)(C)C
InChIInChI=1S/C21H33NO3.C15H14ClNO2.C10H16O.2C3H8.3C2H6/c1-17-16-18(8-9-19(17)21(2,3)4)20(23)25-13-7-5-6-10-22-11-14-24-15-12-22;1-3-11-4-5-12(8-10(11)2)15(18)19-13-6-7-14(16)17-9-13;1-5-9(3)10(4)6-8(2)7-11;2*1-3-2;3*1-2/h8-9,16H,5-7,10-15H2,1-4H3;4-9H,3H2,1-2H3;6-8H,3,5H2,1-2,4H3;2*3H2,1-2H3;3*1-2H3/b;;10-6-;;;;;
InChIKeyFZAJDQFDZDKNDV-XSZQAIHXSA-N
XLogP16.42
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.87
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
4-[4-[7-[13-[7-[4-(4-carboxyphenoxy)carbonylphenoxy]heptyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]heptoxy]benzoyl]oxybenzoic acid
CID 102428299
4-[2-(4-tert-butyl-3-methylphenoxy)ethyl]morpholine
CID 59832136
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
(5-ethyl-2-pyridinyl) 5-morpholin-4-ylpentyl carbonate
CID 70517041
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
ethyl 2-amino-3-[4-(3-morpholin-4-ylpropoxy)phenyl]propanoate
CID 170886109
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane?
The IUPAC name of (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane (CID 145367119) is (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane.
What is the SMILES notation for (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane?
The canonical SMILES for (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane is C=C(CC)/C(C)=C\C(C)C=O.CC.CC.CC.CCC.CCC.CCc1ccc(C(=O)Oc2ccc(Cl)nc2)cc1C.Cc1cc(C(=O)OCCCCCN2CCOCC2)ccc1C(C)(C)C.
What is the InChIKey of (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane?
The InChIKey is FZAJDQFDZDKNDV-XSZQAIHXSA-N. The full InChI is InChI=1S/C21H33NO3.C15H14ClNO2.C10H16O.2C3H8.3C2H6/c1-17-16-18(8-9-19(17)21(2,3)4)20(23)25-13-7-5-6-10-22-11-14-24-15-12-22;1-3-11-4-5-12(8-10(11)2)15(18)19-13-6-7-14(16)17-9-13;1-5-9(3)10(4)6-8(2)7-11;2*1-3-2;3*1-2/h8-9,16H,5-7,10-15H2,1-4H3;4-9H,3H2,1-2H3;6-8H,3,5H2,1-2,4H3;2*3H2,1-2H3;3*1-2H3/b;;10-6-;;;;;.
What are the key properties of (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane?
(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane has a molecular weight of 953.87 g/mol, XLogP of 16.42, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane is sourced from PubChem (CID 145367119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).