[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate

C37H37NO8 — CID 15631464

IUPAC[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(C)c(C(CCC(=O)N2CCOCC2)c2ccccc2)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C37H37NO8/c1-25-31(29(26-13-7-4-8-14-26)19-20-30(39)38-21-23-44-24-22-38)33(46-37(41)28-17-11-6-12-18-28)35(43-3)34(42-2)32(25)45-36(40)27-15-9-5-10-16-27/h4-18,29H,19-24H2,1-3H3
InChIKeyLVXNGQJWRVFSHP-UHFFFAOYSA-N
MW623.70 g/mol
LogP6.22
Rot. Bonds11

About [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate

[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate (PubChem CID 15631464) has the molecular formula C37H37NO8 and a molecular weight of 623.70 g/mol. Its IUPAC name is [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate
PubChem CID15631464
Molecular FormulaC37H37NO8
Molecular Weight623.70 g/mol
Exact Mass623.25
IUPAC Name[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(C)c(C(CCC(=O)N2CCOCC2)c2ccccc2)c(OC(=O)c2ccccc2)c1OC
InChIInChI=1S/C37H37NO8/c1-25-31(29(26-13-7-4-8-14-26)19-20-30(39)38-21-23-44-24-22-38)33(46-37(41)28-17-11-6-12-18-28)35(43-3)34(42-2)32(25)45-36(40)27-15-9-5-10-16-27/h4-18,29H,19-24H2,1-3H3
InChIKeyLVXNGQJWRVFSHP-UHFFFAOYSA-N
XLogP6.22
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 110673887
4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenylethyl]butanamide
CID 40719548
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
(3R)-3-(furan-2-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 948351
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
N-(3-morpholin-4-yl-3-oxopropyl)-N-(1-phenylethyl)methanesulfonamide
CID 113139084
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate?
The IUPAC name of [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate (CID 15631464) is [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate.
What is the SMILES notation for [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate?
The canonical SMILES for [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate is COc1c(OC(=O)c2ccccc2)c(C)c(C(CCC(=O)N2CCOCC2)c2ccccc2)c(OC(=O)c2ccccc2)c1OC.
What is the InChIKey of [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate?
The InChIKey is LVXNGQJWRVFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO8/c1-25-31(29(26-13-7-4-8-14-26)19-20-30(39)38-21-23-44-24-22-38)33(46-37(41)28-17-11-6-12-18-28)35(43-3)34(42-2)32(25)45-36(40)27-15-9-5-10-16-27/h4-18,29H,19-24H2,1-3H3.
What are the key properties of [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate?
[4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate has a molecular weight of 623.70 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-2,3-dimethoxy-6-methyl-5-(4-morpholin-4-yl-4-oxo-1-phenylbutyl)phenyl] benzoate is sourced from PubChem (CID 15631464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).