2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid

C28H24N4O4 — CID 89452339

IUPAC2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)[nH]c2nccn12)c1ccccc1
InChIInChI=1S/C28H24N4O4/c1-18(20-5-3-2-4-6-20)36-28(35)31-26-25(30-27-29-15-16-32(26)27)23-13-11-22(12-14-23)21-9-7-19(8-10-21)17-24(33)34/h2-16,18H,17H2,1H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyRDDIFBXRLDXGPV-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.93
Rot. Bonds7

About 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid

2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid (PubChem CID 89452339) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
PubChem CID89452339
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)[nH]c2nccn12)c1ccccc1
InChIInChI=1S/C28H24N4O4/c1-18(20-5-3-2-4-6-20)36-28(35)31-26-25(30-27-29-15-16-32(26)27)23-13-11-22(12-14-23)21-9-7-19(8-10-21)17-24(33)34/h2-16,18H,17H2,1H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyRDDIFBXRLDXGPV-UHFFFAOYSA-N
XLogP5.93
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid (CID 89452339) is 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)[nH]c2nccn12)c1ccccc1.
What is the InChIKey of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid?
The InChIKey is RDDIFBXRLDXGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-18(20-5-3-2-4-6-20)36-28(35)31-26-25(30-27-29-15-16-32(26)27)23-13-11-22(12-14-23)21-9-7-19(8-10-21)17-24(33)34/h2-16,18H,17H2,1H3,(H,29,30)(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid has a molecular weight of 480.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 89452339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).