[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium

C25H27F2N4O4+ — CID 142010213

IUPAC[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium
SMILES[H]/N=C(C)/C(=C\[NH2+]c1ccc(F)cc1F)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C25H26F2N4O4/c1-15(29)19(12-30-21-7-5-17(26)10-20(21)27)24(34)31(13-23(32)33)18-6-8-22(16(9-18)11-28)35-14-25(2,3)4/h5-10,12,29-30H,13-14H2,1-4H3,(H,32,33)/p+1/b19-12+,29-15+
InChIKeyQCSTVRYZZDCISN-NAYQVHHLSA-O
MW485.51 g/mol
LogP3.50
Rot. Bonds9

About [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium

[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium (PubChem CID 142010213) has the molecular formula C25H27F2N4O4+ and a molecular weight of 485.51 g/mol. Its IUPAC name is [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium.

Molecular Properties

Compound Name[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium
PubChem CID142010213
Molecular FormulaC25H27F2N4O4+
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium
SMILES[H]/N=C(C)/C(=C\[NH2+]c1ccc(F)cc1F)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C25H26F2N4O4/c1-15(29)19(12-30-21-7-5-17(26)10-20(21)27)24(34)31(13-23(32)33)18-6-8-22(16(9-18)11-28)35-14-25(2,3)4/h5-10,12,29-30H,13-14H2,1-4H3,(H,32,33)/p+1/b19-12+,29-15+
InChIKeyQCSTVRYZZDCISN-NAYQVHHLSA-O
XLogP3.50
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium?
The IUPAC name of [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium (CID 142010213) is [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium.
What is the SMILES notation for [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium?
The canonical SMILES for [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium is [H]/N=C(C)/C(=C\[NH2+]c1ccc(F)cc1F)C(=O)N(CC(=O)O)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium?
The InChIKey is QCSTVRYZZDCISN-NAYQVHHLSA-O. The full InChI is InChI=1S/C25H26F2N4O4/c1-15(29)19(12-30-21-7-5-17(26)10-20(21)27)24(34)31(13-23(32)33)18-6-8-22(16(9-18)11-28)35-14-25(2,3)4/h5-10,12,29-30H,13-14H2,1-4H3,(H,32,33)/p+1/b19-12+,29-15+.
What are the key properties of [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium?
[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium has a molecular weight of 485.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium is sourced from PubChem (CID 142010213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).