2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid

C31H26F3NO5 — CID 142768479

About 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid

2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid (PubChem CID 142768479) has the molecular formula C31H26F3NO5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid
• PubChem CID: 142768479
• Molecular Formula: C31H26F3NO5
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid
• SMILES: O=C(O)c1cc(OCF)ccc1OC[C@H](OCC1CC1)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1
• InChI: InChI=1S/C31H26F3NO5/c32-18-40-24-10-11-29(25(14-24)31(36)37)39-17-30(38-16-20-4-5-20)22-3-1-2-19(12-22)6-8-23-9-7-21-13-26(33)27(34)15-28(21)35-23/h1-3,6-15,20,30H,4-5,16-18H2,(H,36,37)/b8-6+/t30-/m0/s1
• InChIKey: WRDSHABDNZQPQA-UWCDKJGDSA-N
• XLogP: 7.23
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid?

The IUPAC name of 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid (CID 142768479) is 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid.

What is the SMILES notation for 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid?

The canonical SMILES for 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid is O=C(O)c1cc(OCF)ccc1OC[C@H](OCC1CC1)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.

What is the InChIKey of 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid?

The InChIKey is WRDSHABDNZQPQA-UWCDKJGDSA-N. The full InChI is InChI=1S/C31H26F3NO5/c32-18-40-24-10-11-29(25(14-24)31(36)37)39-17-30(38-16-20-4-5-20)22-3-1-2-19(12-22)6-8-23-9-7-21-13-26(33)27(34)15-28(21)35-23/h1-3,6-15,20,30H,4-5,16-18H2,(H,36,37)/b8-6+/t30-/m0/s1.

What are the key properties of 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid?

2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid has a molecular weight of 549.55 g/mol, XLogP of 7.23, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(cyclopropylmethoxy)-2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]ethoxy]-5-(fluoromethoxy)benzoic acid is sourced from PubChem (CID 142768479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).