2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

C43H52N2O10 — CID 89122980

IUPAC2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C=Cc4cc(OC)c(OC)c(OC)c4)cc3OC)c(OC)c1)N2
InChIInChI=1S/C43H52N2O10/c1-47-31-17-18-33-32(27-31)43(46)45-42(44-33)30-16-19-34(35(26-30)48-2)54-20-12-10-8-9-11-13-21-55-41-38(51-5)24-29(25-39(41)52-6)15-14-28-22-36(49-3)40(53-7)37(23-28)50-4/h14-19,22-27,42,44H,8-13,20-21H2,1-7H3,(H,45,46)
InChIKeyJLSFVVBHIRDDKQ-UHFFFAOYSA-N
MW756.89 g/mol
LogP8.57
Rot. Bonds21

About 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 89122980) has the molecular formula C43H52N2O10 and a molecular weight of 756.89 g/mol. Its IUPAC name is 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID89122980
Molecular FormulaC43H52N2O10
Molecular Weight756.89 g/mol
Exact Mass756.36
IUPAC Name2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C=Cc4cc(OC)c(OC)c(OC)c4)cc3OC)c(OC)c1)N2
InChIInChI=1S/C43H52N2O10/c1-47-31-17-18-33-32(27-31)43(46)45-42(44-33)30-16-19-34(35(26-30)48-2)54-20-12-10-8-9-11-13-21-55-41-38(51-5)24-29(25-39(41)52-6)15-14-28-22-36(49-3)40(53-7)37(23-28)50-4/h14-19,22-27,42,44H,8-13,20-21H2,1-7H3,(H,45,46)
InChIKeyJLSFVVBHIRDDKQ-UHFFFAOYSA-N
XLogP8.57
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.89
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 89122980) is 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCCCCCOc3c(OC)cc(C=Cc4cc(OC)c(OC)c(OC)c4)cc3OC)c(OC)c1)N2.
What is the InChIKey of 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is JLSFVVBHIRDDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O10/c1-47-31-17-18-33-32(27-31)43(46)45-42(44-33)30-16-19-34(35(26-30)48-2)54-20-12-10-8-9-11-13-21-55-41-38(51-5)24-29(25-39(41)52-6)15-14-28-22-36(49-3)40(53-7)37(23-28)50-4/h14-19,22-27,42,44H,8-13,20-21H2,1-7H3,(H,45,46).
What are the key properties of 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 756.89 g/mol, XLogP of 8.57, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 89122980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).