trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

C30H28FNO6 — CID 118099631

About trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118099631) has the molecular formula C30H28FNO6 and a molecular weight of 517.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118099631
• Molecular Formula: C30H28FNO6
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.19
• IUPAC Name: trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C(=O)N5CCOCC5)cc4)ccc(F)c32)cc1
• InChI: InChI=1S/C30H28FNO6/c31-25-10-12-26(37-20-7-3-19(4-8-20)29(33)32-13-15-36-16-14-32)22-9-11-27(28(22)25)38-21-5-1-18(2-6-21)23-17-24(23)30(34)35/h1-8,10,12,23-24,27H,9,11,13-17H2,(H,34,35)/t23-,24+,27-/m1/s1
• InChIKey: YRTHRDMHEJUACM-ONBPZOJHSA-N
• XLogP: 5.34
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 118099631) is trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C(=O)N5CCOCC5)cc4)ccc(F)c32)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is YRTHRDMHEJUACM-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H28FNO6/c31-25-10-12-26(37-20-7-3-19(4-8-20)29(33)32-13-15-36-16-14-32)22-9-11-27(28(22)25)38-21-5-1-18(2-6-21)23-17-24(23)30(34)35/h1-8,10,12,23-24,27H,9,11,13-17H2,(H,34,35)/t23-,24+,27-/m1/s1.

What are the key properties of trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[[(1R)-7-fluoro-4-[4-(morpholine-4-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118099631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).