(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid

C23H25NO4 — CID 175701852

IUPAC(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
SMILESCC(/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H25NO4/c1-16(21(25)26)15-19(22(27)28-23(2,3)4)24-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3,(H,25,26)/b19-15+
InChIKeyVOIRWGDNFLLQES-XDJHFCHBSA-N
MW379.46 g/mol
LogP4.47
Rot. Bonds6

About (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid

(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid (PubChem CID 175701852) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
PubChem CID175701852
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
SMILESCC(/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H25NO4/c1-16(21(25)26)15-19(22(27)28-23(2,3)4)24-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3,(H,25,26)/b19-15+
InChIKeyVOIRWGDNFLLQES-XDJHFCHBSA-N
XLogP4.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid with MolForge

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
CID 85432705
propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
CID 102411256
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
CID 162139404
CID 162139404
methyl (2S,3R)-2-(benzhydrylideneamino)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135065775
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
tert-butyl 2-(benzhydrylideneamino)-2-benzoylhex-5-enoate
CID 86663724

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid?
The IUPAC name of (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid (CID 175701852) is (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid is CC(/C=C(/N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid?
The InChIKey is VOIRWGDNFLLQES-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16(21(25)26)15-19(22(27)28-23(2,3)4)24-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3,(H,25,26)/b19-15+.
What are the key properties of (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid?
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid is sourced from PubChem (CID 175701852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).