[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate

C33H32N2O7 — CID 176680104

IUPAC[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate
SMILESCNCCOc1ccc(C(=O)c2ccc(OC(=O)N(C)CCOc3ccc(C(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32N2O7/c1-34-19-21-40-28-13-5-25(6-14-28)32(38)26-9-17-30(18-10-26)42-33(39)35(2)20-22-41-29-15-7-24(8-16-29)31(37)23-3-11-27(36)12-4-23/h3-18,34,36H,19-22H2,1-2H3
InChIKeyPWTZJLWAGQFNSF-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.96
Rot. Bonds13

About [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate

[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate (PubChem CID 176680104) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate
PubChem CID176680104
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate
SMILESCNCCOc1ccc(C(=O)c2ccc(OC(=O)N(C)CCOc3ccc(C(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H32N2O7/c1-34-19-21-40-28-13-5-25(6-14-28)32(38)26-9-17-30(18-10-26)42-33(39)35(2)20-22-41-29-15-7-24(8-16-29)31(37)23-3-11-27(36)12-4-23/h3-18,34,36H,19-22H2,1-2H3
InChIKeyPWTZJLWAGQFNSF-UHFFFAOYSA-N
XLogP4.96
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
[4-(4-hydroxybenzoyl)phenyl] N-methylcarbamate
CID 117058910
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
N-[2-(4-acetylphenoxy)ethyl]-N-methylacetamide
CID 82037432
butyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 143870398
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
4-[C-[4-[2-(methylamino)ethoxy]phenyl]-N-phenylcarbonimidoyl]phenol
CID 154975242

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate (CID 176680104) is [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate is CNCCOc1ccc(C(=O)c2ccc(OC(=O)N(C)CCOc3ccc(C(=O)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is PWTZJLWAGQFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-34-19-21-40-28-13-5-25(6-14-28)32(38)26-9-17-30(18-10-26)42-33(39)35(2)20-22-41-29-15-7-24(8-16-29)31(37)23-3-11-27(36)12-4-23/h3-18,34,36H,19-22H2,1-2H3.
What are the key properties of [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate?
[4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 568.63 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(methylamino)ethoxy]benzoyl]phenyl] N-[2-[4-(4-hydroxybenzoyl)phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 176680104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).