ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate

C27H31ClN4O5 — CID 142083438

IUPACethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate
SMILESC/C=C(\C/C=C\CC#N)C(=O)Nc1ccc(OCC(=O)OCC)cc1C(=O)Nc1ccc(Cl)cn1.CC
InChIInChI=1S/C25H25ClN4O5.C2H6/c1-3-17(8-6-5-7-13-27)24(32)29-21-11-10-19(35-16-23(31)34-4-2)14-20(21)25(33)30-22-12-9-18(26)15-28-22;1-2/h3,5-6,9-12,14-15H,4,7-8,16H2,1-2H3,(H,29,32)(H,28,30,33);1-2H3/b6-5-,17-3+;
InChIKeyCOMUCEXDCBNNOB-VDCFVGPHSA-N
MW527.02 g/mol
LogP5.70
Rot. Bonds11

About ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate

ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate (PubChem CID 142083438) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate
PubChem CID142083438
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Nameethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate
SMILESC/C=C(\C/C=C\CC#N)C(=O)Nc1ccc(OCC(=O)OCC)cc1C(=O)Nc1ccc(Cl)cn1.CC
InChIInChI=1S/C25H25ClN4O5.C2H6/c1-3-17(8-6-5-7-13-27)24(32)29-21-11-10-19(35-16-23(31)34-4-2)14-20(21)25(33)30-22-12-9-18(26)15-28-22;1-2/h3,5-6,9-12,14-15H,4,7-8,16H2,1-2H3,(H,29,32)(H,28,30,33);1-2H3/b6-5-,17-3+;
InChIKeyCOMUCEXDCBNNOB-VDCFVGPHSA-N
XLogP5.70
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
CID 142083403
N-(5-chloro-2-pyridinyl)-2-[[(Z,2E)-2-ethylidene-9-imino-9-piperidin-1-ylnon-6-enoyl]amino]-5-methoxybenzamide;ethane
CID 142083552
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate
CID 66831458
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384
N-(5-chloro-2-pyridinyl)-2-(4-ethoxyphenoxy)acetamide
CID 34135089
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46794045
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590310
N-(5-chloro-2-pyridinyl)-2-(ethylamino)-5-methylbenzamide
CID 62508806
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[(2E)-penta-2,4-dienoyl]amino]benzamide
CID 142083271
N-(5-chloro-2-pyridinyl)-2-(2-methylpent-2-enoylamino)benzamide
CID 72687525

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate?
The IUPAC name of ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate (CID 142083438) is ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate.
What is the SMILES notation for ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate?
The canonical SMILES for ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate is C/C=C(\C/C=C\CC#N)C(=O)Nc1ccc(OCC(=O)OCC)cc1C(=O)Nc1ccc(Cl)cn1.CC.
What is the InChIKey of ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate?
The InChIKey is COMUCEXDCBNNOB-VDCFVGPHSA-N. The full InChI is InChI=1S/C25H25ClN4O5.C2H6/c1-3-17(8-6-5-7-13-27)24(32)29-21-11-10-19(35-16-23(31)34-4-2)14-20(21)25(33)30-22-12-9-18(26)15-28-22;1-2/h3,5-6,9-12,14-15H,4,7-8,16H2,1-2H3,(H,29,32)(H,28,30,33);1-2H3/b6-5-,17-3+;.
What are the key properties of ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate?
ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate has a molecular weight of 527.02 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(Z,2E)-6-cyano-2-ethylidenehex-4-enoyl]amino]phenoxy]acetate is sourced from PubChem (CID 142083438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).