2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25ClN2O5 — CID 139504944

About 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 139504944) has the molecular formula C29H25ClN2O5 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 139504944
• Molecular Formula: C29H25ClN2O5
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1CC1c1ccc(-c2ccc(-c3cc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C29H25ClN2O5/c30-22-13-24-23(31-29(32-24)37-26-14-36-25-9-10-35-27(25)26)12-20(22)18-7-3-16(4-8-18)15-1-5-17(6-2-15)19-11-21(19)28(33)34/h1-8,12-13,19,21,25-27H,9-11,14H2,(H,31,32)(H,33,34)/t19?,21?,25-,26?,27+/m1/s1
• InChIKey: QWECGNFXWPWLRR-RSNQGTBFSA-N
• XLogP: 5.67
• TPSA: 93.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 139504944) is 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccc(-c2ccc(-c3cc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is QWECGNFXWPWLRR-RSNQGTBFSA-N. The full InChI is InChI=1S/C29H25ClN2O5/c30-22-13-24-23(31-29(32-24)37-26-14-36-25-9-10-35-27(25)26)12-20(22)18-7-3-16(4-8-18)15-1-5-17(6-2-15)19-11-21(19)28(33)34/h1-8,12-13,19,21,25-27H,9-11,14H2,(H,31,32)(H,33,34)/t19?,21?,25-,26?,27+/m1/s1.

What are the key properties of 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.98 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-benzimidazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139504944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).