3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one

C27H29NO3 — CID 174837855

IUPAC3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one
SMILESCCOC(OCC)c1ccc(C2C(=O)c3c(C)cccc3NC2c2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-4-30-27(31-5-2)21-16-14-19(15-17-21)24-25(20-11-7-6-8-12-20)28-22-13-9-10-18(3)23(22)26(24)29/h6-17,24-25,27-28H,4-5H2,1-3H3
InChIKeyQHUBQNVHJWSXSH-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.20
Rot. Bonds7

About 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one

3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one (PubChem CID 174837855) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one
PubChem CID174837855
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one
SMILESCCOC(OCC)c1ccc(C2C(=O)c3c(C)cccc3NC2c2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-4-30-27(31-5-2)21-16-14-19(15-17-21)24-25(20-11-7-6-8-12-20)28-22-13-9-10-18(3)23(22)26(24)29/h6-17,24-25,27-28H,4-5H2,1-3H3
InChIKeyQHUBQNVHJWSXSH-UHFFFAOYSA-N
XLogP6.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one?
The IUPAC name of 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one (CID 174837855) is 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one.
What is the SMILES notation for 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one?
The canonical SMILES for 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one is CCOC(OCC)c1ccc(C2C(=O)c3c(C)cccc3NC2c2ccccc2)cc1.
What is the InChIKey of 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one?
The InChIKey is QHUBQNVHJWSXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-4-30-27(31-5-2)21-16-14-19(15-17-21)24-25(20-11-7-6-8-12-20)28-22-13-9-10-18(3)23(22)26(24)29/h6-17,24-25,27-28H,4-5H2,1-3H3.
What are the key properties of 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one?
3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one has a molecular weight of 415.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 174837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).