(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid

C25H22N2O6 — CID 68956460

IUPAC(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid
SMILESCC/C(=C/c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1)C(=O)O
InChIInChI=1S/C25H22N2O6/c1-3-18(24(28)29)15-17-7-9-19(10-8-17)20-5-4-6-22(16-20)26(2)25(30)33-23-13-11-21(12-14-23)27(31)32/h4-16H,3H2,1-2H3,(H,28,29)/b18-15-
InChIKeyRNWVPCQHXOYTIX-SDXDJHTJSA-N
MW446.46 g/mol
LogP5.78
Rot. Bonds7

About (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid

(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid (PubChem CID 68956460) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid
PubChem CID68956460
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid
SMILESCC/C(=C/c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1)C(=O)O
InChIInChI=1S/C25H22N2O6/c1-3-18(24(28)29)15-17-7-9-19(10-8-17)20-5-4-6-22(16-20)26(2)25(30)33-23-13-11-21(12-14-23)27(31)32/h4-16H,3H2,1-2H3,(H,28,29)/b18-15-
InChIKeyRNWVPCQHXOYTIX-SDXDJHTJSA-N
XLogP5.78
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid?
The IUPAC name of (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid (CID 68956460) is (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid is CC/C(=C/c1ccc(-c2cccc(N(C)C(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1)C(=O)O.
What is the InChIKey of (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid?
The InChIKey is RNWVPCQHXOYTIX-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-3-18(24(28)29)15-17-7-9-19(10-8-17)20-5-4-6-22(16-20)26(2)25(30)33-23-13-11-21(12-14-23)27(31)32/h4-16H,3H2,1-2H3,(H,28,29)/b18-15-.
What are the key properties of (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid?
(2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid has a molecular weight of 446.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[3-[methyl-(4-nitrophenoxy)carbonylamino]phenyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 68956460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).