1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate

C27H32ClNO6 — CID 57481365

IUPAC1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(=O)Cc1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C27H32ClNO6/c1-5-34-23(31)13-9-10-15-27(25(33)35-26(2,3)4,21(30)17-19-11-7-6-8-12-19)24(32)20-14-16-29-22(28)18-20/h6-8,11-12,14,16,18H,5,9-10,13,15,17H2,1-4H3
InChIKeyZSPMYKXQAWDLKG-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.18
Rot. Bonds12

About 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate

1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate (PubChem CID 57481365) has the molecular formula C27H32ClNO6 and a molecular weight of 502.01 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate
PubChem CID57481365
Molecular FormulaC27H32ClNO6
Molecular Weight502.01 g/mol
Exact Mass501.19
IUPAC Name1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate
SMILESCCOC(=O)CCCCC(C(=O)Cc1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C27H32ClNO6/c1-5-34-23(31)13-9-10-15-27(25(33)35-26(2,3)4,21(30)17-19-11-7-6-8-12-19)24(32)20-14-16-29-22(28)18-20/h6-8,11-12,14,16,18H,5,9-10,13,15,17H2,1-4H3
InChIKeyZSPMYKXQAWDLKG-UHFFFAOYSA-N
XLogP5.18
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate (CID 57481365) is 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate is CCOC(=O)CCCCC(C(=O)Cc1ccccc1)(C(=O)OC(C)(C)C)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate?
The InChIKey is ZSPMYKXQAWDLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO6/c1-5-34-23(31)13-9-10-15-27(25(33)35-26(2,3)4,21(30)17-19-11-7-6-8-12-19)24(32)20-14-16-29-22(28)18-20/h6-8,11-12,14,16,18H,5,9-10,13,15,17H2,1-4H3.
What are the key properties of 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate?
1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate has a molecular weight of 502.01 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate is sourced from PubChem (CID 57481365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).