5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid

C26H24Cl2N2O3 — CID 57060800

IUPAC5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C)C=C(Cl)Cl)C(C#N)c1cc(Oc2ccccc2)nc2ccccc12
InChIInChI=1S/C26H24Cl2N2O3/c1-16(2)26(25(31)32,17(3)13-23(27)28)21(15-29)20-14-24(33-18-9-5-4-6-10-18)30-22-12-8-7-11-19(20)22/h4-14,16-17,21H,1-3H3,(H,31,32)
InChIKeyOZTBWFOCFKPVOT-UHFFFAOYSA-N
MW483.40 g/mol
LogP7.32
Rot. Bonds8

About 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid

5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid (PubChem CID 57060800) has the molecular formula C26H24Cl2N2O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
PubChem CID57060800
Molecular FormulaC26H24Cl2N2O3
Molecular Weight483.40 g/mol
Exact Mass482.12
IUPAC Name5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(C(=O)O)(C(C)C=C(Cl)Cl)C(C#N)c1cc(Oc2ccccc2)nc2ccccc12
InChIInChI=1S/C26H24Cl2N2O3/c1-16(2)26(25(31)32,17(3)13-23(27)28)21(15-29)20-14-24(33-18-9-5-4-6-10-18)30-22-12-8-7-11-19(20)22/h4-14,16-17,21H,1-3H3,(H,31,32)
InChIKeyOZTBWFOCFKPVOT-UHFFFAOYSA-N
XLogP7.32
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid (CID 57060800) is 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid is CC(C)C(C(=O)O)(C(C)C=C(Cl)Cl)C(C#N)c1cc(Oc2ccccc2)nc2ccccc12.
What is the InChIKey of 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
The InChIKey is OZTBWFOCFKPVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3/c1-16(2)26(25(31)32,17(3)13-23(27)28)21(15-29)20-14-24(33-18-9-5-4-6-10-18)30-22-12-8-7-11-19(20)22/h4-14,16-17,21H,1-3H3,(H,31,32).
What are the key properties of 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid?
5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid has a molecular weight of 483.40 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-2-[cyano-(2-phenoxyquinolin-4-yl)methyl]-3-methyl-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 57060800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).