(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate

C48H45NO7 — CID 161397885

IUPAC(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CNCC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H29NO4.C21H16O3/c1-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(30)31-24-15-7-20(8-16-24)17-28-18-25(29)32-27(2,3)4;1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h5-16,28H,17-18H2,1-4H3;2-14H,1H3
InChIKeyVTVQNAAQZQUMOD-UHFFFAOYSA-N
MW747.89 g/mol
LogP10.01
Rot. Bonds11

About (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate

(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate (PubChem CID 161397885) has the molecular formula C48H45NO7 and a molecular weight of 747.89 g/mol. Its IUPAC name is (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate
PubChem CID161397885
Molecular FormulaC48H45NO7
Molecular Weight747.89 g/mol
Exact Mass747.32
IUPAC Name(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CNCC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H29NO4.C21H16O3/c1-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(30)31-24-15-7-20(8-16-24)17-28-18-25(29)32-27(2,3)4;1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h5-16,28H,17-18H2,1-4H3;2-14H,1H3
InChIKeyVTVQNAAQZQUMOD-UHFFFAOYSA-N
XLogP10.01
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate with MolForge

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Related Compounds

(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
tert-butyl 2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]acetate
CID 69158393
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
tert-butyl 2-[(4-isothiocyanatophenyl)methylamino]acetate
CID 139977488
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate (CID 161397885) is (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1.Cc1ccc(-c2ccc(C(=O)Oc3ccc(CNCC(=O)OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate?
The InChIKey is VTVQNAAQZQUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4.C21H16O3/c1-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(30)31-24-15-7-20(8-16-24)17-28-18-25(29)32-27(2,3)4;1-15-2-6-17(7-3-15)18-8-10-19(11-9-18)21(23)24-20-12-4-16(14-22)5-13-20/h5-16,28H,17-18H2,1-4H3;2-14H,1H3.
What are the key properties of (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate?
(4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate has a molecular weight of 747.89 g/mol, XLogP of 10.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-(4-methylphenyl)benzoate;[4-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 161397885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).