4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid

C28H25FO6 — CID 118093746

IUPAC4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C(=O)O)cc4)ccc(F)c32)cc1
InChIInChI=1S/C28H25FO6/c1-2-33-28(32)22-15-21(22)16-3-7-19(8-4-16)35-25-13-11-20-24(14-12-23(29)26(20)25)34-18-9-5-17(6-10-18)27(30)31/h3-10,12,14,21-22,25H,2,11,13,15H2,1H3,(H,30,31)/t21-,22+,25-/m1/s1
InChIKeyCYVZPLSQUXJXES-OTNCWRBYSA-N
MW476.50 g/mol
LogP6.05
Rot. Bonds8

About 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid

4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid (PubChem CID 118093746) has the molecular formula C28H25FO6 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid
PubChem CID118093746
Molecular FormulaC28H25FO6
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C(=O)O)cc4)ccc(F)c32)cc1
InChIInChI=1S/C28H25FO6/c1-2-33-28(32)22-15-21(22)16-3-7-19(8-4-16)35-25-13-11-20-24(14-12-23(29)26(20)25)34-18-9-5-17(6-10-18)27(30)31/h3-10,12,14,21-22,25H,2,11,13,15H2,1H3,(H,30,31)/t21-,22+,25-/m1/s1
InChIKeyCYVZPLSQUXJXES-OTNCWRBYSA-N
XLogP6.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(4-methylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 163857930
ethyl 2-[4-[[7-fluoro-4-[4-(2-hydroxy-2-methylpropoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 169493680
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[4-(2-acetyloxyethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118099585
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-(1-methylindazol-6-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118099601
trans-(1S,2S)-2-[4-[[(1R)-4-[4-(dimethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 118099632
trans-ethyl (1S,2S)-2-[4-[[(1R)-7-fluoro-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 118124355
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
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
(1S)-2-[4-[[7-fluoro-4-[4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 134387807
2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 123186338
2-[4-[[4-(2,6-dimethylphenyl)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
CID 126626764
trans-ethyl (1S,2S)-2-[4-[[(1R)-4-[2,6-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylate
CID 126626895

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid?
The IUPAC name of 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid (CID 118093746) is 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid is CCOC(=O)[C@H]1C[C@@H]1c1ccc(O[C@@H]2CCc3c(Oc4ccc(C(=O)O)cc4)ccc(F)c32)cc1.
What is the InChIKey of 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid?
The InChIKey is CYVZPLSQUXJXES-OTNCWRBYSA-N. The full InChI is InChI=1S/C28H25FO6/c1-2-33-28(32)22-15-21(22)16-3-7-19(8-4-16)35-25-13-11-20-24(14-12-23(29)26(20)25)34-18-9-5-17(6-10-18)27(30)31/h3-10,12,14,21-22,25H,2,11,13,15H2,1H3,(H,30,31)/t21-,22+,25-/m1/s1.
What are the key properties of 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid?
4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[4-[(1S,2S)-2-ethoxycarbonylcyclopropyl]phenoxy]-7-fluoro-2,3-dihydro-1H-inden-4-yl]oxy]benzoic acid is sourced from PubChem (CID 118093746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).