2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C27H32ClFO4 — CID 155989059

IUPAC2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(CC(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C27H32ClFO4/c1-15(2)10-18-6-8-19(9-7-18)22-13-21(16(3)4)26(33-17(22)5)23-11-20(29)12-24(28)27(23)32-14-25(30)31/h6-9,11-12,15,17,21-22,26H,3,10,13-14H2,1-2,4-5H3,(H,30,31)/t17-,21+,22-,26-/m0/s1
InChIKeyIGJPCSRCHWXTPZ-OQGNEYSTSA-N
MW475.00 g/mol
LogP6.97
Rot. Bonds8

About 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989059) has the molecular formula C27H32ClFO4 and a molecular weight of 475.00 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
PubChem CID155989059
Molecular FormulaC27H32ClFO4
Molecular Weight475.00 g/mol
Exact Mass474.20
IUPAC Name2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@H](c2ccc(CC(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C27H32ClFO4/c1-15(2)10-18-6-8-19(9-7-18)22-13-21(16(3)4)26(33-17(22)5)23-11-20(29)12-24(28)27(23)32-14-25(30)31/h6-9,11-12,15,17,21-22,26H,3,10,13-14H2,1-2,4-5H3,(H,30,31)/t17-,21+,22-,26-/m0/s1
InChIKeyIGJPCSRCHWXTPZ-OQGNEYSTSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989059) is 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(CC(C)C)cc2)[C@H](C)O[C@@H]1c1cc(F)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
The InChIKey is IGJPCSRCHWXTPZ-OQGNEYSTSA-N. The full InChI is InChI=1S/C27H32ClFO4/c1-15(2)10-18-6-8-19(9-7-18)22-13-21(16(3)4)26(33-17(22)5)23-11-20(29)12-24(28)27(23)32-14-25(30)31/h6-9,11-12,15,17,21-22,26H,3,10,13-14H2,1-2,4-5H3,(H,30,31)/t17-,21+,22-,26-/m0/s1.
What are the key properties of 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?
2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 475.00 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-6-[(2S,3R,5R,6S)-6-methyl-5-[4-(2-methylpropyl)phenyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).