6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

C44H54N2O9 — CID 140658703

IUPAC6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCCCOc3cc(C=Cc4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C44H54N2O9/c1-48-33-19-20-35-34(29-33)44(47)46-43(45-35)32-18-22-37(38(28-32)50-3)54-23-13-11-9-7-8-10-12-14-24-55-39-25-30(17-21-36(39)49-2)15-16-31-26-40(51-4)42(53-6)41(27-31)52-5/h15-22,25-29,43,45H,7-14,23-24H2,1-6H3,(H,46,47)
InChIKeyIPZXQRYBFLPUBM-UHFFFAOYSA-N
MW754.92 g/mol
LogP9.34
Rot. Bonds22

About 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one

6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 140658703) has the molecular formula C44H54N2O9 and a molecular weight of 754.92 g/mol. Its IUPAC name is 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID140658703
Molecular FormulaC44H54N2O9
Molecular Weight754.92 g/mol
Exact Mass754.38
IUPAC Name6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCCCOc3cc(C=Cc4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2
InChIInChI=1S/C44H54N2O9/c1-48-33-19-20-35-34(29-33)44(47)46-43(45-35)32-18-22-37(38(28-32)50-3)54-23-13-11-9-7-8-10-12-14-24-55-39-25-30(17-21-36(39)49-2)15-16-31-26-40(51-4)42(53-6)41(27-31)52-5/h15-22,25-29,43,45H,7-14,23-24H2,1-6H3,(H,46,47)
InChIKeyIPZXQRYBFLPUBM-UHFFFAOYSA-N
XLogP9.34
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 140658703) is 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCCCOc3cc(C=Cc4cc(OC)c(OC)c(OC)c4)ccc3OC)c(OC)c1)N2.
What is the InChIKey of 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is IPZXQRYBFLPUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O9/c1-48-33-19-20-35-34(29-33)44(47)46-43(45-35)32-18-22-37(38(28-32)50-3)54-23-13-11-9-7-8-10-12-14-24-55-39-25-30(17-21-36(39)49-2)15-16-31-26-40(51-4)42(53-6)41(27-31)52-5/h15-22,25-29,43,45H,7-14,23-24H2,1-6H3,(H,46,47).
What are the key properties of 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one?
6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 754.92 g/mol, XLogP of 9.34, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-methoxy-4-[10-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]decoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 140658703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).