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

C30H28FNO5 — CID 118099622

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

trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118099622) has the molecular formula C30H28FNO5 and a molecular weight of 501.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118099622
• Molecular Formula: C30H28FNO5
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(NCC1CC1)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H28FNO5/c31-25-12-14-26(36-20-9-5-19(6-10-20)29(33)32-16-17-1-2-17)22-11-13-27(28(22)25)37-21-7-3-18(4-8-21)23-15-24(23)30(34)35/h3-10,12,14,17,23-24,27H,1-2,11,13,15-16H2,(H,32,33)(H,34,35)/t23-,24+,27-/m1/s1
• InChIKey: DQTVTULBYQLVDQ-ONBPZOJHSA-N
• XLogP: 6.01
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 118099622) is trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-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)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is O=C(NCC1CC1)c1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc([C@H]3C[C@@H]3C(=O)O)cc2)cc1.

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

The InChIKey is DQTVTULBYQLVDQ-ONBPZOJHSA-N. The full InChI is InChI=1S/C30H28FNO5/c31-25-12-14-26(36-20-9-5-19(6-10-20)29(33)32-16-17-1-2-17)22-11-13-27(28(22)25)37-21-7-3-18(4-8-21)23-15-24(23)30(34)35/h3-10,12,14,17,23-24,27H,1-2,11,13,15-16H2,(H,32,33)(H,34,35)/t23-,24+,27-/m1/s1.

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

trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[[(1R)-4-[4-(cyclopropylmethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118099622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).