(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

C22H23F2N3O4 — CID 2092740

IUPAC(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCCCCOc1ccc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C22H23F2N3O4/c1-3-4-13-30-17-9-5-15(6-10-17)14-25-27-19(28)22(2,26-21(27)29)16-7-11-18(12-8-16)31-20(23)24/h5-12,14,20H,3-4,13H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyIXRBKVIAZCUAMY-QFIPXVFZSA-N
MW431.44 g/mol
LogP4.27
Rot. Bonds9

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

(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 2092740) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID2092740
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCCCCOc1ccc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C22H23F2N3O4/c1-3-4-13-30-17-9-5-15(6-10-17)14-25-27-19(28)22(2,26-21(27)29)16-7-11-18(12-8-16)31-20(23)24/h5-12,14,20H,3-4,13H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyIXRBKVIAZCUAMY-QFIPXVFZSA-N
XLogP4.27
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (CID 2092740) is (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is CCCCOc1ccc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is IXRBKVIAZCUAMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-3-4-13-30-17-9-5-15(6-10-17)14-25-27-19(28)22(2,26-21(27)29)16-7-11-18(12-8-16)31-20(23)24/h5-12,14,20H,3-4,13H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 431.44 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-butoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2092740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).