5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid

C24H25ClO5 — CID 89259063

IUPAC5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid
SMILESC=C(C)Oc1ccccc1[C@H]1O[C@@H](c2ccccc2Cl)OCC1C=CCCC(=O)O
InChIInChI=1S/C24H25ClO5/c1-16(2)29-21-13-7-5-11-19(21)23-17(9-3-8-14-22(26)27)15-28-24(30-23)18-10-4-6-12-20(18)25/h3-7,9-13,17,23-24H,1,8,14-15H2,2H3,(H,26,27)/t17?,23-,24-/m0/s1
InChIKeyXEBNTTABALCXSC-BLFAFILHSA-N
MW428.91 g/mol
LogP6.08
Rot. Bonds8

About 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid

5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid (PubChem CID 89259063) has the molecular formula C24H25ClO5 and a molecular weight of 428.91 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid
PubChem CID89259063
Molecular FormulaC24H25ClO5
Molecular Weight428.91 g/mol
Exact Mass428.14
IUPAC Name5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid
SMILESC=C(C)Oc1ccccc1[C@H]1O[C@@H](c2ccccc2Cl)OCC1C=CCCC(=O)O
InChIInChI=1S/C24H25ClO5/c1-16(2)29-21-13-7-5-11-19(21)23-17(9-3-8-14-22(26)27)15-28-24(30-23)18-10-4-6-12-20(18)25/h3-7,9-13,17,23-24H,1,8,14-15H2,2H3,(H,26,27)/t17?,23-,24-/m0/s1
InChIKeyXEBNTTABALCXSC-BLFAFILHSA-N
XLogP6.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid?
The IUPAC name of 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid (CID 89259063) is 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid.
What is the SMILES notation for 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid?
The canonical SMILES for 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid is C=C(C)Oc1ccccc1[C@H]1O[C@@H](c2ccccc2Cl)OCC1C=CCCC(=O)O.
What is the InChIKey of 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid?
The InChIKey is XEBNTTABALCXSC-BLFAFILHSA-N. The full InChI is InChI=1S/C24H25ClO5/c1-16(2)29-21-13-7-5-11-19(21)23-17(9-3-8-14-22(26)27)15-28-24(30-23)18-10-4-6-12-20(18)25/h3-7,9-13,17,23-24H,1,8,14-15H2,2H3,(H,26,27)/t17?,23-,24-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid?
5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid has a molecular weight of 428.91 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(2-chlorophenyl)-4-(2-prop-1-en-2-yloxyphenyl)-1,3-dioxan-5-yl]pent-4-enoic acid is sourced from PubChem (CID 89259063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).