2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

C30H31ClFNO5 — CID 155988149

IUPAC2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)CC(C)(Cc1ccc(Cl)c(F)c1)O2
InChIInChI=1S/C30H31ClFNO5/c1-19(2)37-26-7-5-4-6-22(26)17-33(18-29(35)36)28(34)14-20-9-11-27-23(12-20)16-30(3,38-27)15-21-8-10-24(31)25(32)13-21/h4-13,19H,14-18H2,1-3H3,(H,35,36)
InChIKeySUGIRMHGQBSMRN-UHFFFAOYSA-N
MW540.03 g/mol
LogP5.86
Rot. Bonds10

About 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid

2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 155988149) has the molecular formula C30H31ClFNO5 and a molecular weight of 540.03 g/mol. Its IUPAC name is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
PubChem CID155988149
Molecular FormulaC30H31ClFNO5
Molecular Weight540.03 g/mol
Exact Mass539.19
IUPAC Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
SMILESCC(C)Oc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)CC(C)(Cc1ccc(Cl)c(F)c1)O2
InChIInChI=1S/C30H31ClFNO5/c1-19(2)37-26-7-5-4-6-22(26)17-33(18-29(35)36)28(34)14-20-9-11-27-23(12-20)16-30(3,38-27)15-21-8-10-24(31)25(32)13-21/h4-13,19H,14-18H2,1-3H3,(H,35,36)
InChIKeySUGIRMHGQBSMRN-UHFFFAOYSA-N
XLogP5.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 155988149) is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is CC(C)Oc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)CC(C)(Cc1ccc(Cl)c(F)c1)O2.
What is the InChIKey of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
The InChIKey is SUGIRMHGQBSMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFNO5/c1-19(2)37-26-7-5-4-6-22(26)17-33(18-29(35)36)28(34)14-20-9-11-27-23(12-20)16-30(3,38-27)15-21-8-10-24(31)25(32)13-21/h4-13,19H,14-18H2,1-3H3,(H,35,36).
What are the key properties of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid?
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 540.03 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 155988149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).