2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C28H28FNO4 — CID 67778120

IUPAC2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](/C=C\c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C28H28FNO4/c1-28(2)33-20(15-21(34-28)16-25(31)32)13-14-23-26(17-9-11-19(29)12-10-17)22-5-3-4-6-24(22)30-27(23)18-7-8-18/h3-6,9-14,18,20-21H,7-8,15-16H2,1-2H3,(H,31,32)/b14-13-/t20-,21-/m1/s1
InChIKeyGKAYYWDKAVVQDP-FCQWRXHTSA-N
MW461.53 g/mol
LogP6.32
Rot. Bonds6

About 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 67778120) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID67778120
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@@H](CC(=O)O)C[C@@H](/C=C\c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1
InChIInChI=1S/C28H28FNO4/c1-28(2)33-20(15-21(34-28)16-25(31)32)13-14-23-26(17-9-11-19(29)12-10-17)22-5-3-4-6-24(22)30-27(23)18-7-8-18/h3-6,9-14,18,20-21H,7-8,15-16H2,1-2H3,(H,31,32)/b14-13-/t20-,21-/m1/s1
InChIKeyGKAYYWDKAVVQDP-FCQWRXHTSA-N
XLogP6.32
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 67778120) is 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@@H](CC(=O)O)C[C@@H](/C=C\c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)O1.
What is the InChIKey of 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is GKAYYWDKAVVQDP-FCQWRXHTSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-28(2)33-20(15-21(34-28)16-25(31)32)13-14-23-26(17-9-11-19(29)12-10-17)22-5-3-4-6-24(22)30-27(23)18-7-8-18/h3-6,9-14,18,20-21H,7-8,15-16H2,1-2H3,(H,31,32)/b14-13-/t20-,21-/m1/s1.
What are the key properties of 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 67778120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).