(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid

C22H17NO7 — CID 70250506

IUPAC(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1CC(c2ccc(C(=O)C(=O)c3ccc(/C=C/C(=O)O)cc3)cc2)=NO1
InChIInChI=1S/C22H17NO7/c1-29-22(28)18-12-17(23-30-18)14-7-9-16(10-8-14)21(27)20(26)15-5-2-13(3-6-15)4-11-19(24)25/h2-11,18H,12H2,1H3,(H,24,25)/b11-4+
InChIKeyDYYVNDCJNYPFKR-NYYWCZLTSA-N
MW407.38 g/mol
LogP2.52
Rot. Bonds7

About (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid (PubChem CID 70250506) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid
PubChem CID70250506
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1CC(c2ccc(C(=O)C(=O)c3ccc(/C=C/C(=O)O)cc3)cc2)=NO1
InChIInChI=1S/C22H17NO7/c1-29-22(28)18-12-17(23-30-18)14-7-9-16(10-8-14)21(27)20(26)15-5-2-13(3-6-15)4-11-19(24)25/h2-11,18H,12H2,1H3,(H,24,25)/b11-4+
InChIKeyDYYVNDCJNYPFKR-NYYWCZLTSA-N
XLogP2.52
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[2-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 70250508
4-[4-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-5-[4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenyl]-1H-imidazol-2-yl]benzoic acid
CID 70249230
methyl 3-pyridin-2-yl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 89070674
benzyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 14998593
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid (CID 70250506) is (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid is COC(=O)C1CC(c2ccc(C(=O)C(=O)c3ccc(/C=C/C(=O)O)cc3)cc2)=NO1.
What is the InChIKey of (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid?
The InChIKey is DYYVNDCJNYPFKR-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H17NO7/c1-29-22(28)18-12-17(23-30-18)14-7-9-16(10-8-14)21(27)20(26)15-5-2-13(3-6-15)4-11-19(24)25/h2-11,18H,12H2,1H3,(H,24,25)/b11-4+.
What are the key properties of (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid has a molecular weight of 407.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(5-methoxycarbonyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-oxoacetyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70250506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).