(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C24H27FN2O7 — CID 10005110

IUPAC(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(C)(Oc1ccc(F)cc1[N+](=O)[O-])[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C24H27FN2O7/c1-24(2,34-20-11-10-18(25)13-19(20)27(30)31)23-32-15-17(7-4-3-5-9-21(28)29)22(33-23)16-8-6-12-26-14-16/h3-4,6,8,10-14,17,22-23H,5,7,9,15H2,1-2H3,(H,28,29)/b4-3-/t17-,22-,23+/m1/s1
InChIKeyPOJITNLXQREAAG-CLMJKBCBSA-N
MW474.49 g/mol
LogP4.83
Rot. Bonds10

About (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 10005110) has the molecular formula C24H27FN2O7 and a molecular weight of 474.49 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID10005110
Molecular FormulaC24H27FN2O7
Molecular Weight474.49 g/mol
Exact Mass474.18
IUPAC Name(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCC(C)(Oc1ccc(F)cc1[N+](=O)[O-])[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1
InChIInChI=1S/C24H27FN2O7/c1-24(2,34-20-11-10-18(25)13-19(20)27(30)31)23-32-15-17(7-4-3-5-9-21(28)29)22(33-23)16-8-6-12-26-14-16/h3-4,6,8,10-14,17,22-23H,5,7,9,15H2,1-2H3,(H,28,29)/b4-3-/t17-,22-,23+/m1/s1
InChIKeyPOJITNLXQREAAG-CLMJKBCBSA-N
XLogP4.83
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfanylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10411803
(Z)-6-[(2S,4S,5R)-2-[2-(2-methylsulfonylphenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10028500
(Z)-6-[2-(2-propoxypropan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 67786588
(Z)-6-[(2S,4S,5R)-2-[1-(2-cyano-4-fluorophenyl)-2-methylpropan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10366600
methyl (Z)-6-[(2S,4S,5R)-2-[2-(2-cyanophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
CID 10343751
(Z)-6-[(2S,4S,5R)-2-(6-chloro-4-oxochromen-3-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 25005457
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396904
(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
7-[(2R,3R,4S)-4-[(4-phenylphenyl)methoxy]-2-pyridin-3-yloxolan-3-yl]hept-4-enoic acid
CID 57221466
(Z)-6-[(2S,4S,5R)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273161
(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 67829308

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 10005110) is (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is CC(C)(Oc1ccc(F)cc1[N+](=O)[O-])[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is POJITNLXQREAAG-CLMJKBCBSA-N. The full InChI is InChI=1S/C24H27FN2O7/c1-24(2,34-20-11-10-18(25)13-19(20)27(30)31)23-32-15-17(7-4-3-5-9-21(28)29)22(33-23)16-8-6-12-26-14-16/h3-4,6,8,10-14,17,22-23H,5,7,9,15H2,1-2H3,(H,28,29)/b4-3-/t17-,22-,23+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-[2-(4-fluoro-2-nitrophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 10005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).