2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid

C25H36ClNO5 — CID 142778787

IUPAC2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid
SMILESCCCCCCCCCCOc1ccc(CNCC#CCCC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C25H36ClNO5/c1-2-3-4-5-6-7-8-12-17-32-23-15-14-20(18-22(23)26)19-27-16-11-9-10-13-21(24(28)29)25(30)31/h14-15,18,21,27H,2-8,10,12-13,16-17,19H2,1H3,(H,28,29)(H,30,31)
InChIKeyVLFRVEJMFWZLNH-UHFFFAOYSA-N
MW466.02 g/mol
LogP5.52
Rot. Bonds17

About 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid

2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid (PubChem CID 142778787) has the molecular formula C25H36ClNO5 and a molecular weight of 466.02 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid
PubChem CID142778787
Molecular FormulaC25H36ClNO5
Molecular Weight466.02 g/mol
Exact Mass465.23
IUPAC Name2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid
SMILESCCCCCCCCCCOc1ccc(CNCC#CCCC(C(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C25H36ClNO5/c1-2-3-4-5-6-7-8-12-17-32-23-15-14-20(18-22(23)26)19-27-16-11-9-10-13-21(24(28)29)25(30)31/h14-15,18,21,27H,2-8,10,12-13,16-17,19H2,1H3,(H,28,29)(H,30,31)
InChIKeyVLFRVEJMFWZLNH-UHFFFAOYSA-N
XLogP5.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.02
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid?
The IUPAC name of 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid (CID 142778787) is 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid.
What is the SMILES notation for 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid?
The canonical SMILES for 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid is CCCCCCCCCCOc1ccc(CNCC#CCCC(C(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid?
The InChIKey is VLFRVEJMFWZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO5/c1-2-3-4-5-6-7-8-12-17-32-23-15-14-20(18-22(23)26)19-27-16-11-9-10-13-21(24(28)29)25(30)31/h14-15,18,21,27H,2-8,10,12-13,16-17,19H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid?
2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid has a molecular weight of 466.02 g/mol, XLogP of 5.52, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid is sourced from PubChem (CID 142778787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).