3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

C18H13ClF2N4O5 — CID 4831250

IUPAC3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H13ClF2N4O5/c1-18(11-3-5-12(6-4-11)30-16(20)21)15(26)24(17(27)23-18)22-9-10-2-7-13(19)14(8-10)25(28)29/h2-9,16H,1H3,(H,23,27)
InChIKeyXFUSMQHBVJMOMD-UHFFFAOYSA-N
MW438.77 g/mol
LogP3.65
Rot. Bonds6

About 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 4831250) has the molecular formula C18H13ClF2N4O5 and a molecular weight of 438.77 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID4831250
Molecular FormulaC18H13ClF2N4O5
Molecular Weight438.77 g/mol
Exact Mass438.05
IUPAC Name3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H13ClF2N4O5/c1-18(11-3-5-12(6-4-11)30-16(20)21)15(26)24(17(27)23-18)22-9-10-2-7-13(19)14(8-10)25(28)29/h2-9,16H,1H3,(H,23,27)
InChIKeyXFUSMQHBVJMOMD-UHFFFAOYSA-N
XLogP3.65
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (CID 4831250) is 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is CC1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is XFUSMQHBVJMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O5/c1-18(11-3-5-12(6-4-11)30-16(20)21)15(26)24(17(27)23-18)22-9-10-2-7-13(19)14(8-10)25(28)29/h2-9,16H,1H3,(H,23,27).
What are the key properties of 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 438.77 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrophenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 4831250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).