2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid

C28H24ClNO5 — CID 71266603

IUPAC2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
SMILESCc1occ(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H24ClNO5/c1-17(23-5-3-4-6-25(23)29)35-28(33)30-27-18(2)34-16-24(27)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26(31)32/h3-14,16-17H,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyNGKACFDRHKVWBX-UHFFFAOYSA-N
MW489.96 g/mol
LogP7.51
Rot. Bonds7

About 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid (PubChem CID 71266603) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
PubChem CID71266603
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
IUPAC Name2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
SMILESCc1occ(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H24ClNO5/c1-17(23-5-3-4-6-25(23)29)35-28(33)30-27-18(2)34-16-24(27)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26(31)32/h3-14,16-17H,15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyNGKACFDRHKVWBX-UHFFFAOYSA-N
XLogP7.51
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
2-[4-[4-[3-[1-(2-chlorophenyl)ethoxycarbonylamino]-1H-inden-2-yl]phenyl]phenyl]acetic acid
CID 147703809
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-8-yl]phenyl]acetic acid
CID 71266544
2-[4-[5-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]acetic acid
CID 71265924
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
CID 71265838
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid (CID 71266603) is 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid is Cc1occ(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is NGKACFDRHKVWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5/c1-17(23-5-3-4-6-25(23)29)35-28(33)30-27-18(2)34-16-24(27)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26(31)32/h3-14,16-17H,15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 489.96 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 71266603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).