azane;4-oxo-4-phenylmethoxybut-2-enoic acid

C11H13NO4 — CID 77366810

IUPACazane;4-oxo-4-phenylmethoxybut-2-enoic acid
SMILESN.O=C(O)C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4.H3N/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;/h1-7H,8H2,(H,12,13);1H3
InChIKeyOYOGCZPBFYGIHJ-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.53
Rot. Bonds4

About azane;4-oxo-4-phenylmethoxybut-2-enoic acid

azane;4-oxo-4-phenylmethoxybut-2-enoic acid (PubChem CID 77366810) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is azane;4-oxo-4-phenylmethoxybut-2-enoic acid.

Molecular Properties

Compound Nameazane;4-oxo-4-phenylmethoxybut-2-enoic acid
PubChem CID77366810
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameazane;4-oxo-4-phenylmethoxybut-2-enoic acid
SMILESN.O=C(O)C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H10O4.H3N/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;/h1-7H,8H2,(H,12,13);1H3
InChIKeyOYOGCZPBFYGIHJ-UHFFFAOYSA-N
XLogP1.53
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl hex-2-enoate
CID 3828590
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979

Frequently Asked Questions

What is the IUPAC name of azane;4-oxo-4-phenylmethoxybut-2-enoic acid?
The IUPAC name of azane;4-oxo-4-phenylmethoxybut-2-enoic acid (CID 77366810) is azane;4-oxo-4-phenylmethoxybut-2-enoic acid.
What is the SMILES notation for azane;4-oxo-4-phenylmethoxybut-2-enoic acid?
The canonical SMILES for azane;4-oxo-4-phenylmethoxybut-2-enoic acid is N.O=C(O)C=CC(=O)OCc1ccccc1.
What is the InChIKey of azane;4-oxo-4-phenylmethoxybut-2-enoic acid?
The InChIKey is OYOGCZPBFYGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.H3N/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;/h1-7H,8H2,(H,12,13);1H3.
What are the key properties of azane;4-oxo-4-phenylmethoxybut-2-enoic acid?
azane;4-oxo-4-phenylmethoxybut-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-oxo-4-phenylmethoxybut-2-enoic acid is sourced from PubChem (CID 77366810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).