[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate

C28H29NO5 — CID 174635147

IUPAC[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate
SMILESCCOC(OCC)c1ccc(C2C(=O)c3c(cccc3OC(C)=O)NC2c2ccccc2)cc1
InChIInChI=1S/C28H29NO5/c1-4-32-28(33-5-2)21-16-14-19(15-17-21)24-26(20-10-7-6-8-11-20)29-22-12-9-13-23(34-18(3)30)25(22)27(24)31/h6-17,24,26,28-29H,4-5H2,1-3H3
InChIKeyOAIIFGLNGPNKOB-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.82
Rot. Bonds8

About [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate

[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate (PubChem CID 174635147) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate
PubChem CID174635147
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate
SMILESCCOC(OCC)c1ccc(C2C(=O)c3c(cccc3OC(C)=O)NC2c2ccccc2)cc1
InChIInChI=1S/C28H29NO5/c1-4-32-28(33-5-2)21-16-14-19(15-17-21)24-26(20-10-7-6-8-11-20)29-22-12-9-13-23(34-18(3)30)25(22)27(24)31/h6-17,24,26,28-29H,4-5H2,1-3H3
InChIKeyOAIIFGLNGPNKOB-UHFFFAOYSA-N
XLogP5.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate?
The IUPAC name of [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate (CID 174635147) is [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate.
What is the SMILES notation for [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate?
The canonical SMILES for [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate is CCOC(OCC)c1ccc(C2C(=O)c3c(cccc3OC(C)=O)NC2c2ccccc2)cc1.
What is the InChIKey of [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate?
The InChIKey is OAIIFGLNGPNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-32-28(33-5-2)21-16-14-19(15-17-21)24-26(20-10-7-6-8-11-20)29-22-12-9-13-23(34-18(3)30)25(22)27(24)31/h6-17,24,26,28-29H,4-5H2,1-3H3.
What are the key properties of [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate?
[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate has a molecular weight of 459.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate is sourced from PubChem (CID 174635147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).