(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

C23H24ClFO3 — CID 122694604

IUPAC(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2cc(Cl)ccc2F)c1)C1CC1
InChIInChI=1S/C23H24ClFO3/c1-13(23(26)27)22(14-5-6-14)15-3-2-4-18(9-15)28-12-16-10-19(16)20-11-17(24)7-8-21(20)25/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,26,27)/t13-,16+,19-,22-/m0/s1
InChIKeyHVUCZMVYJGMQTC-UCGHIVCISA-N
MW402.89 g/mol
LogP5.88
Rot. Bonds8

About (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 122694604) has the molecular formula C23H24ClFO3 and a molecular weight of 402.89 g/mol. Its IUPAC name is (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID122694604
Molecular FormulaC23H24ClFO3
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2cc(Cl)ccc2F)c1)C1CC1
InChIInChI=1S/C23H24ClFO3/c1-13(23(26)27)22(14-5-6-14)15-3-2-4-18(9-15)28-12-16-10-19(16)20-11-17(24)7-8-21(20)25/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,26,27)/t13-,16+,19-,22-/m0/s1
InChIKeyHVUCZMVYJGMQTC-UCGHIVCISA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465732
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 134465785
(2R,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465794
3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
CID 16736954
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2,2-dimethylpropanoic acid
CID 155551422
2-(3''-Ethoxy-2-fluoro-biphenyl-4-yl)-propionic acid
CID 44336308
2-[3-Chloro-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995546
(2R,3R)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 134465730
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]-2-methylpropanoic acid
CID 146316684
3-[3-(Pentyloxy)phenyl]-3-phenylpropanoic acid
CID 16737705
3-[4-[(5-Chloro-2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 57521916
3-[4-[(4-Chloro-2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 57521917

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid (CID 122694604) is (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1cccc(OC[C@H]2C[C@@H]2c2cc(Cl)ccc2F)c1)C1CC1.
What is the InChIKey of (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is HVUCZMVYJGMQTC-UCGHIVCISA-N. The full InChI is InChI=1S/C23H24ClFO3/c1-13(23(26)27)22(14-5-6-14)15-3-2-4-18(9-15)28-12-16-10-19(16)20-11-17(24)7-8-21(20)25/h2-4,7-9,11,13-14,16,19,22H,5-6,10,12H2,1H3,(H,26,27)/t13-,16+,19-,22-/m0/s1.
What are the key properties of (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 402.89 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[[(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 122694604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).