(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid

C24H25NO4 — CID 70374967

IUPAC(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESN#Cc1ccccc1C1OCC(C/C=C\CCCC(=O)O)C(c2ccccc2)O1
InChIInChI=1S/C24H25NO4/c25-16-19-12-8-9-14-21(19)24-28-17-20(13-4-1-2-7-15-22(26)27)23(29-24)18-10-5-3-6-11-18/h1,3-6,8-12,14,20,23-24H,2,7,13,15,17H2,(H,26,27)/b4-1-
InChIKeyYTKRAUSBNIYCDG-RJRFIUFISA-N
MW391.47 g/mol
LogP5.16
Rot. Bonds8

About (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid

(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 70374967) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID70374967
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESN#Cc1ccccc1C1OCC(C/C=C\CCCC(=O)O)C(c2ccccc2)O1
InChIInChI=1S/C24H25NO4/c25-16-19-12-8-9-14-21(19)24-28-17-20(13-4-1-2-7-15-22(26)27)23(29-24)18-10-5-3-6-11-18/h1,3-6,8-12,14,20,23-24H,2,7,13,15,17H2,(H,26,27)/b4-1-
InChIKeyYTKRAUSBNIYCDG-RJRFIUFISA-N
XLogP5.16
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 76733830
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
(E)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 121465119
(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273175
(Z)-6-[(2S,4S,5R)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one
CID 59273161
6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385583
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
(Z)-6-[(2R,4R,5S)-2,4-diphenyl-1,3-dioxan-5-yl]hex-4-en-2-one;ethane
CID 91261399

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid (CID 70374967) is (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid is N#Cc1ccccc1C1OCC(C/C=C\CCCC(=O)O)C(c2ccccc2)O1.
What is the InChIKey of (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is YTKRAUSBNIYCDG-RJRFIUFISA-N. The full InChI is InChI=1S/C24H25NO4/c25-16-19-12-8-9-14-21(19)24-28-17-20(13-4-1-2-7-15-22(26)27)23(29-24)18-10-5-3-6-11-18/h1,3-6,8-12,14,20,23-24H,2,7,13,15,17H2,(H,26,27)/b4-1-.
What are the key properties of (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
(Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 391.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[2-(2-cyanophenyl)-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 70374967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).