trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid

C26H27NO5 — CID 121277018

IUPACtrans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1OCCC[C@@H]1C[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30)/t20-,22+/m1/s1
InChIKeySCHIHSWLJKKKDG-IRLDBZIGSA-N
MW433.50 g/mol
LogP5.10
Rot. Bonds10

About trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid (PubChem CID 121277018) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
PubChem CID121277018
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nametrans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1OCCC[C@@H]1C[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30)/t20-,22+/m1/s1
InChIKeySCHIHSWLJKKKDG-IRLDBZIGSA-N
XLogP5.10
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.10
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 trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid (CID 121277018) is trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid is CN(Cc1ccccc1OCCC[C@@H]1C[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is SCHIHSWLJKKKDG-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H27NO5/c1-27(25(28)19-12-10-18(11-13-19)23-9-5-15-31-23)17-21-6-2-3-8-24(21)32-14-4-7-20-16-22(20)26(29)30/h2-3,5-6,8-13,15,20,22H,4,7,14,16-17H2,1H3,(H,29,30)/t20-,22+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 433.50 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121277018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).