2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

C40H45N3O11 — CID 46207666

IUPAC2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCOc3c(OC)ccc(C4=NOC(c5cc(OC)c(OC)c(OC)c5)C4)c3OC)c(OC)c1)N2
InChIInChI=1S/C40H45N3O11/c1-45-25-11-13-28-27(21-25)40(44)42-39(41-28)23-10-14-30(33(18-23)47-3)52-16-8-9-17-53-38-31(46-2)15-12-26(36(38)50-6)29-22-32(54-43-29)24-19-34(48-4)37(51-7)35(20-24)49-5/h10-15,18-21,32,39,41H,8-9,16-17,22H2,1-7H3,(H,42,44)
InChIKeyCOJYYWDZGKNCNV-UHFFFAOYSA-N
MW743.81 g/mol
LogP6.70
Rot. Bonds17

About 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one

2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 46207666) has the molecular formula C40H45N3O11 and a molecular weight of 743.81 g/mol. Its IUPAC name is 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
PubChem CID46207666
Molecular FormulaC40H45N3O11
Molecular Weight743.81 g/mol
Exact Mass743.31
IUPAC Name2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCOc3c(OC)ccc(C4=NOC(c5cc(OC)c(OC)c(OC)c5)C4)c3OC)c(OC)c1)N2
InChIInChI=1S/C40H45N3O11/c1-45-25-11-13-28-27(21-25)40(44)42-39(41-28)23-10-14-30(33(18-23)47-3)52-16-8-9-17-53-38-31(46-2)15-12-26(36(38)50-6)29-22-32(54-43-29)24-19-34(48-4)37(51-7)35(20-24)49-5/h10-15,18-21,32,39,41H,8-9,16-17,22H2,1-7H3,(H,42,44)
InChIKeyCOJYYWDZGKNCNV-UHFFFAOYSA-N
XLogP6.70
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.81
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one (CID 46207666) is 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is COc1ccc2c(c1)C(=O)NC(c1ccc(OCCCCOc3c(OC)ccc(C4=NOC(c5cc(OC)c(OC)c(OC)c5)C4)c3OC)c(OC)c1)N2.
What is the InChIKey of 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is COJYYWDZGKNCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O11/c1-45-25-11-13-28-27(21-25)40(44)42-39(41-28)23-10-14-30(33(18-23)47-3)52-16-8-9-17-53-38-31(46-2)15-12-26(36(38)50-6)29-22-32(54-43-29)24-19-34(48-4)37(51-7)35(20-24)49-5/h10-15,18-21,32,39,41H,8-9,16-17,22H2,1-7H3,(H,42,44).
What are the key properties of 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 743.81 g/mol, XLogP of 6.70, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,6-dimethoxy-3-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]butoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 46207666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).