3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea

C27H25Cl2N3O3 — CID 10029316

IUPAC3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H25Cl2N3O3/c1-27(2,3)24(33)23-22(31-26(34)32(4)5)19-14-18(15-10-12-16(28)13-11-15)21(30-25(19)35-23)17-8-6-7-9-20(17)29/h6-14H,1-5H3,(H,31,34)
InChIKeyRADADMMYMVJCPA-UHFFFAOYSA-N
MW510.42 g/mol
LogP7.79
Rot. Bonds4

About 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea

3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea (PubChem CID 10029316) has the molecular formula C27H25Cl2N3O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea
PubChem CID10029316
Molecular FormulaC27H25Cl2N3O3
Molecular Weight510.42 g/mol
Exact Mass509.13
IUPAC Name3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H25Cl2N3O3/c1-27(2,3)24(33)23-22(31-26(34)32(4)5)19-14-18(15-10-12-16(28)13-11-15)21(30-25(19)35-23)17-8-6-7-9-20(17)29/h6-14H,1-5H3,(H,31,34)
InChIKeyRADADMMYMVJCPA-UHFFFAOYSA-N
XLogP7.79
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea (CID 10029316) is 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea?
The InChIKey is RADADMMYMVJCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3/c1-27(2,3)24(33)23-22(31-26(34)32(4)5)19-14-18(15-10-12-16(28)13-11-15)21(30-25(19)35-23)17-8-6-7-9-20(17)29/h6-14H,1-5H3,(H,31,34).
What are the key properties of 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea?
3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea has a molecular weight of 510.42 g/mol, XLogP of 7.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 10029316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).