6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

C25H27NO6 — CID 121270452

IUPAC6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cc(-c2ccco2)co1)C1CC1
InChIInChI=1S/C25H27NO6/c27-24(28)10-2-1-5-13-30-21-8-4-3-7-18(21)16-26(20-11-12-20)25(29)23-15-19(17-32-23)22-9-6-14-31-22/h3-4,6-9,14-15,17,20H,1-2,5,10-13,16H2,(H,27,28)/i16D
InChIKeyKJLRNIBMDIJOLV-QNLPYAOMSA-N
MW438.50 g/mol
LogP5.37
Rot. Bonds12

About 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid

6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (PubChem CID 121270452) has the molecular formula C25H27NO6 and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
PubChem CID121270452
Molecular FormulaC25H27NO6
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cc(-c2ccco2)co1)C1CC1
InChIInChI=1S/C25H27NO6/c27-24(28)10-2-1-5-13-30-21-8-4-3-7-18(21)16-26(20-11-12-20)25(29)23-15-19(17-32-23)22-9-6-14-31-22/h3-4,6-9,14-15,17,20H,1-2,5,10-13,16H2,(H,27,28)/i16D
InChIKeyKJLRNIBMDIJOLV-QNLPYAOMSA-N
XLogP5.37
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid (CID 121270452) is 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1cc(-c2ccco2)co1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
The InChIKey is KJLRNIBMDIJOLV-QNLPYAOMSA-N. The full InChI is InChI=1S/C25H27NO6/c27-24(28)10-2-1-5-13-30-21-8-4-3-7-18(21)16-26(20-11-12-20)25(29)23-15-19(17-32-23)22-9-6-14-31-22/h3-4,6-9,14-15,17,20H,1-2,5,10-13,16H2,(H,27,28)/i16D.
What are the key properties of 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid has a molecular weight of 438.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-[4-(furan-2-yl)furan-2-carbonyl]amino]-deuteriomethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).