2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

C175H180N10O40 — CID 159652478

About 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 159652478) has the molecular formula C175H180N10O40 and a molecular weight of 3063.39 g/mol. Its IUPAC name is 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
• PubChem CID: 159652478
• Molecular Formula: C175H180N10O40
• Molecular Weight: 3063.39 g/mol
• Exact Mass: 3061.24
• IUPAC Name: 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
• SMILES: COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO
• InChI: InChI=1S/5C35H36N2O8/c5*1-42-31-11-9-22(7-8-23-15-25(19-38)28(21-40)32(17-23)43-2)16-33(31)45-14-13-44-30-12-10-24(18-26(30)20-39)34-36-29-6-4-3-5-27(29)35(41)37-34/h5*3-12,15-18,34,36,38-40H,13-14,19-21H2,1-2H3,(H,37,41)/b5*8-7-
• InChIKey: MRTBNAJCIQSAOI-SDTBUESRSA-N
• XLogP: 23.32
• TPSA: 693.70 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 45
• Rotatable Bonds: 65
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3063.39
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The IUPAC name of 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 159652478) is 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one.

What is the SMILES notation for 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The canonical SMILES for 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OCCOc1ccc(C2NC(=O)c3ccccc3N2)cc1CO.

What is the InChIKey of 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?

The InChIKey is MRTBNAJCIQSAOI-SDTBUESRSA-N. The full InChI is InChI=1S/5C35H36N2O8/c5*1-42-31-11-9-22(7-8-23-15-25(19-38)28(21-40)32(17-23)43-2)16-33(31)45-14-13-44-30-12-10-24(18-26(30)20-39)34-36-29-6-4-3-5-27(29)35(41)37-34/h5*3-12,15-18,34,36,38-40H,13-14,19-21H2,1-2H3,(H,37,41)/b5*8-7-.

What are the key properties of 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one?

2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 3063.39 g/mol, XLogP of 23.32, 65 rotatable bonds, 25 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 159652478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).