2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C27H27ClN2O5 — CID 71457585

IUPAC2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1ccco1
InChIInChI=1S/C27H27ClN2O5/c1-18-23(29-25(34-18)20-8-5-4-6-9-20)17-30(16-21-10-7-13-33-21)15-19-11-12-24(22(28)14-19)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32)
InChIKeyABKHIRSCVOSFNF-UHFFFAOYSA-N
MW494.98 g/mol
LogP6.34
Rot. Bonds10

About 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71457585) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID71457585
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1ccco1
InChIInChI=1S/C27H27ClN2O5/c1-18-23(29-25(34-18)20-8-5-4-6-9-20)17-30(16-21-10-7-13-33-21)15-19-11-12-24(22(28)14-19)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32)
InChIKeyABKHIRSCVOSFNF-UHFFFAOYSA-N
XLogP6.34
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 71457585) is 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1ccco1.
What is the InChIKey of 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ABKHIRSCVOSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-18-23(29-25(34-18)20-8-5-4-6-9-20)17-30(16-21-10-7-13-33-21)15-19-11-12-24(22(28)14-19)35-27(2,3)26(31)32/h4-14H,15-17H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 494.98 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71457585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).