3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid

C27H31NO4 — CID 121270791

IUPAC3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid
SMILES[2H]C(c1ccccc1OCCC1CC(C(=O)O)C1)N(c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H31NO4/c1-19(2)28(24-11-9-21(10-12-24)25-8-5-14-31-25)18-22-6-3-4-7-26(22)32-15-13-20-16-23(17-20)27(29)30/h3-12,14,19-20,23H,13,15-18H2,1-2H3,(H,29,30)/i18D
InChIKeyBCEJRHZGEPRZER-VAAKKRCDSA-N
MW434.55 g/mol
LogP6.24
Rot. Bonds10

About 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid

3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 121270791) has the molecular formula C27H31NO4 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid
PubChem CID121270791
Molecular FormulaC27H31NO4
Molecular Weight434.55 g/mol
Exact Mass434.23
IUPAC Name3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid
SMILES[2H]C(c1ccccc1OCCC1CC(C(=O)O)C1)N(c1ccc(-c2ccco2)cc1)C(C)C
InChIInChI=1S/C27H31NO4/c1-19(2)28(24-11-9-21(10-12-24)25-8-5-14-31-25)18-22-6-3-4-7-26(22)32-15-13-20-16-23(17-20)27(29)30/h3-12,14,19-20,23H,13,15-18H2,1-2H3,(H,29,30)/i18D
InChIKeyBCEJRHZGEPRZER-VAAKKRCDSA-N
XLogP6.24
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid (CID 121270791) is 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid is [2H]C(c1ccccc1OCCC1CC(C(=O)O)C1)N(c1ccc(-c2ccco2)cc1)C(C)C.
What is the InChIKey of 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is BCEJRHZGEPRZER-VAAKKRCDSA-N. The full InChI is InChI=1S/C27H31NO4/c1-19(2)28(24-11-9-21(10-12-24)25-8-5-14-31-25)18-22-6-3-4-7-26(22)32-15-13-20-16-23(17-20)27(29)30/h3-12,14,19-20,23H,13,15-18H2,1-2H3,(H,29,30)/i18D.
What are the key properties of 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid?
3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 434.55 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[deuterio-[4-(furan-2-yl)-N-propan-2-ylanilino]methyl]phenoxy]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121270791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).