CID 154723137

C20H20NO4 — CID 154723137

IUPAC—
SMILESCCOC(=O)/[C]=C(\c1ccccc1)N1C=CC=C/C1=C\C(=O)OCC
InChIInChI=1S/C20H20NO4/c1-3-24-19(22)14-17-12-8-9-13-21(17)18(15-20(23)25-4-2)16-10-6-5-7-11-16/h5-14H,3-4H2,1-2H3/b17-14+,18-15?
InChIKeyYLIIRURFDPSNKI-ZGXOTOQRSA-N
MW338.38 g/mol
LogP3.23
Rot. Bonds6

About CID 154723137

CID 154723137 (PubChem CID 154723137) has the molecular formula C20H20NO4 and a molecular weight of 338.38 g/mol.

Molecular Properties

Compound NameCID 154723137
PubChem CID154723137
Molecular FormulaC20H20NO4
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name—
SMILESCCOC(=O)/[C]=C(\c1ccccc1)N1C=CC=C/C1=C\C(=O)OCC
InChIInChI=1S/C20H20NO4/c1-3-24-19(22)14-17-12-8-9-13-21(17)18(15-20(23)25-4-2)16-10-6-5-7-11-16/h5-14H,3-4H2,1-2H3/b17-14+,18-15?
InChIKeyYLIIRURFDPSNKI-ZGXOTOQRSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 154723137?
The IUPAC name of CID 154723137 (CID 154723137) is not available.
What is the SMILES notation for CID 154723137?
The canonical SMILES for CID 154723137 is CCOC(=O)/[C]=C(\c1ccccc1)N1C=CC=C/C1=C\C(=O)OCC.
What is the InChIKey of CID 154723137?
The InChIKey is YLIIRURFDPSNKI-ZGXOTOQRSA-N. The full InChI is InChI=1S/C20H20NO4/c1-3-24-19(22)14-17-12-8-9-13-21(17)18(15-20(23)25-4-2)16-10-6-5-7-11-16/h5-14H,3-4H2,1-2H3/b17-14+,18-15?.
What are the key properties of CID 154723137?
CID 154723137 has a molecular weight of 338.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154723137 is sourced from PubChem (CID 154723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).