3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea

C25H30Cl4N4O3 — CID 98380410

IUPAC3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
SMILESCCCCCCCN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C
InChIInChI=1S/C25H30Cl4N4O3/c1-4-5-6-7-8-13-31-24(35)32(17-10-12-19(27)21(29)15-17)22(25(31,2)3)33(36)23(34)30-16-9-11-18(26)20(28)14-16/h9-12,14-15,22,36H,4-8,13H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyPUNFPFKTKIWVQD-QFIPXVFZSA-N
MW576.35 g/mol
LogP8.54
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea

3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea (PubChem CID 98380410) has the molecular formula C25H30Cl4N4O3 and a molecular weight of 576.35 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
PubChem CID98380410
Molecular FormulaC25H30Cl4N4O3
Molecular Weight576.35 g/mol
Exact Mass574.11
IUPAC Name3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
SMILESCCCCCCCN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C
InChIInChI=1S/C25H30Cl4N4O3/c1-4-5-6-7-8-13-31-24(35)32(17-10-12-19(27)21(29)15-17)22(25(31,2)3)33(36)23(34)30-16-9-11-18(26)20(28)14-16/h9-12,14-15,22,36H,4-8,13H2,1-3H3,(H,30,34)/t22-/m0/s1
InChIKeyPUNFPFKTKIWVQD-QFIPXVFZSA-N
XLogP8.54
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.35
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea (CID 98380410) is 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea is CCCCCCCN1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea?
The InChIKey is PUNFPFKTKIWVQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30Cl4N4O3/c1-4-5-6-7-8-13-31-24(35)32(17-10-12-19(27)21(29)15-17)22(25(31,2)3)33(36)23(34)30-16-9-11-18(26)20(28)14-16/h9-12,14-15,22,36H,4-8,13H2,1-3H3,(H,30,34)/t22-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea?
3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea has a molecular weight of 576.35 g/mol, XLogP of 8.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(4S)-3-(3,4-dichlorophenyl)-1-heptyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 98380410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).