3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one

C29H28N2O3 — CID 54780148

IUPAC3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H28N2O3/c1-33-19-9-18-31-28(30-25-15-8-7-14-24(25)29(31)32)27-23-13-6-5-12-22(23)16-17-26(27)34-20-21-10-3-2-4-11-21/h2-8,10-17,28,30H,9,18-20H2,1H3
InChIKeyNLKFCDXFSPOZQZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.02
Rot. Bonds8

About 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one

3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 54780148) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one
PubChem CID54780148
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one
SMILESCOCCCN1C(=O)c2ccccc2NC1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C29H28N2O3/c1-33-19-9-18-31-28(30-25-15-8-7-14-24(25)29(31)32)27-23-13-6-5-12-22(23)16-17-26(27)34-20-21-10-3-2-4-11-21/h2-8,10-17,28,30H,9,18-20H2,1H3
InChIKeyNLKFCDXFSPOZQZ-UHFFFAOYSA-N
XLogP6.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one (CID 54780148) is 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one is COCCCN1C(=O)c2ccccc2NC1c1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NLKFCDXFSPOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-33-19-9-18-31-28(30-25-15-8-7-14-24(25)29(31)32)27-23-13-6-5-12-22(23)16-17-26(27)34-20-21-10-3-2-4-11-21/h2-8,10-17,28,30H,9,18-20H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one?
3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 452.55 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-(2-phenylmethoxynaphthalen-1-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).