ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate

C27H26ClN3O4 — CID 59370373

IUPACethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate
SMILES[C-]#[N+]c1cc(C)c(-c2cc(C(=O)N(C)c3c(C)cccc3OCCC(=O)OCC)ccc2Cl)cn1
InChIInChI=1S/C27H26ClN3O4/c1-6-34-25(32)12-13-35-23-9-7-8-17(2)26(23)31(5)27(33)19-10-11-22(28)20(15-19)21-16-30-24(29-4)14-18(21)3/h7-11,14-16H,6,12-13H2,1-3,5H3
InChIKeyRMTFEBLNSMWYNM-UHFFFAOYSA-N
MW491.98 g/mol
LogP6.18
Rot. Bonds8

About ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate

ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate (PubChem CID 59370373) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate
PubChem CID59370373
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Nameethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate
SMILES[C-]#[N+]c1cc(C)c(-c2cc(C(=O)N(C)c3c(C)cccc3OCCC(=O)OCC)ccc2Cl)cn1
InChIInChI=1S/C27H26ClN3O4/c1-6-34-25(32)12-13-35-23-9-7-8-17(2)26(23)31(5)27(33)19-10-11-22(28)20(15-19)21-16-30-24(29-4)14-18(21)3/h7-11,14-16H,6,12-13H2,1-3,5H3
InChIKeyRMTFEBLNSMWYNM-UHFFFAOYSA-N
XLogP6.18
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate?
The IUPAC name of ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate (CID 59370373) is ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate?
The canonical SMILES for ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate is [C-]#[N+]c1cc(C)c(-c2cc(C(=O)N(C)c3c(C)cccc3OCCC(=O)OCC)ccc2Cl)cn1.
What is the InChIKey of ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate?
The InChIKey is RMTFEBLNSMWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-6-34-25(32)12-13-35-23-9-7-8-17(2)26(23)31(5)27(33)19-10-11-22(28)20(15-19)21-16-30-24(29-4)14-18(21)3/h7-11,14-16H,6,12-13H2,1-3,5H3.
What are the key properties of ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate?
ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate has a molecular weight of 491.98 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate is sourced from PubChem (CID 59370373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).