(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

C24H22ClNO6 — CID 25005457

IUPAC(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
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2coc3ccc(Cl)cc3c2=O)O[C@@H]1c1cccnc1
InChIInChI=1S/C24H22ClNO6/c25-17-8-9-20-18(11-17)22(29)19(14-30-20)24-31-13-16(5-2-1-3-7-21(27)28)23(32-24)15-6-4-10-26-12-15/h1-2,4,6,8-12,14,16,23-24H,3,5,7,13H2,(H,27,28)/b2-1-/t16-,23-,24+/m1/s1
InChIKeyJZXKREMPRRUTCL-ARMPIGRESA-N
MW455.89 g/mol
LogP5.06
Rot. Bonds7

About (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

(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 (PubChem CID 25005457) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25005457
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name(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
SMILESO=C(O)CC/C=C\C[C@@H]1CO[C@H](c2coc3ccc(Cl)cc3c2=O)O[C@@H]1c1cccnc1
InChIInChI=1S/C24H22ClNO6/c25-17-8-9-20-18(11-17)22(29)19(14-30-20)24-31-13-16(5-2-1-3-7-21(27)28)23(32-24)15-6-4-10-26-12-15/h1-2,4,6,8-12,14,16,23-24H,3,5,7,13H2,(H,27,28)/b2-1-/t16-,23-,24+/m1/s1
InChIKeyJZXKREMPRRUTCL-ARMPIGRESA-N
XLogP5.06
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2coc3ccc(Cl)cc3c2=O)O[C@@H]1c1cccnc1.
What is the InChIKey of (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?
The InChIKey is JZXKREMPRRUTCL-ARMPIGRESA-N. The full InChI is InChI=1S/C24H22ClNO6/c25-17-8-9-20-18(11-17)22(29)19(14-30-20)24-31-13-16(5-2-1-3-7-21(27)28)23(32-24)15-6-4-10-26-12-15/h1-2,4,6,8-12,14,16,23-24H,3,5,7,13H2,(H,27,28)/b2-1-/t16-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.89 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25005457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).