6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C27H37NO5 — CID 130304059

IUPAC6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)C1CCC(c2ccco2)CC1)C(C)C
InChIInChI=1S/C27H37NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,18,20-22H,3-4,7,12-17,19H2,1-2H3,(H,29,30)/i19D
InChIKeyUNQFVNSLDAYISP-YUIGOLOMSA-N
MW456.60 g/mol
LogP6.01
Rot. Bonds12

About 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 130304059) has the molecular formula C27H37NO5 and a molecular weight of 456.60 g/mol. Its IUPAC name is 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID130304059
Molecular FormulaC27H37NO5
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Name6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)C1CCC(c2ccco2)CC1)C(C)C
InChIInChI=1S/C27H37NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,18,20-22H,3-4,7,12-17,19H2,1-2H3,(H,29,30)/i19D
InChIKeyUNQFVNSLDAYISP-YUIGOLOMSA-N
XLogP6.01
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 130304059) is 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)C1CCC(c2ccco2)CC1)C(C)C.
What is the InChIKey of 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is UNQFVNSLDAYISP-YUIGOLOMSA-N. The full InChI is InChI=1S/C27H37NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,18,20-22H,3-4,7,12-17,19H2,1-2H3,(H,29,30)/i19D.
What are the key properties of 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 456.60 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[[4-(furan-2-yl)cyclohexanecarbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).