(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid

C35H28N2O3 — CID 10697392

IUPAC(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N2O3/c38-35(39)33(23-25-9-3-1-4-10-25)40-30-21-19-28(20-22-30)27-15-17-29(18-16-27)34-36-31-13-7-8-14-32(31)37(34)24-26-11-5-2-6-12-26/h1-22,33H,23-24H2,(H,38,39)/t33-/m1/s1
InChIKeyDMOZWMOIUTXDCS-MGBGTMOVSA-N
MW524.62 g/mol
LogP7.49
Rot. Bonds9

About (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid

(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10697392) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10697392
Molecular FormulaC35H28N2O3
Molecular Weight524.62 g/mol
Exact Mass524.21
IUPAC Name(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N2O3/c38-35(39)33(23-25-9-3-1-4-10-25)40-30-21-19-28(20-22-30)27-15-17-29(18-16-27)34-36-31-13-7-8-14-32(31)37(34)24-26-11-5-2-6-12-26/h1-22,33H,23-24H2,(H,38,39)/t33-/m1/s1
InChIKeyDMOZWMOIUTXDCS-MGBGTMOVSA-N
XLogP7.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10697392) is (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is DMOZWMOIUTXDCS-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H28N2O3/c38-35(39)33(23-25-9-3-1-4-10-25)40-30-21-19-28(20-22-30)27-15-17-29(18-16-27)34-36-31-13-7-8-14-32(31)37(34)24-26-11-5-2-6-12-26/h1-22,33H,23-24H2,(H,38,39)/t33-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 524.62 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10697392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).