[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

C29H32N2O7 — CID 108932067

IUPAC[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccc(OCC)c(OC)c3)c2)cc1
InChIInChI=1S/C29H32N2O7/c1-4-36-25-15-9-20(18-26(25)35-3)10-16-27(32)31-23-8-6-7-21(17-23)19-30-28(33)22-11-13-24(14-12-22)38-29(34)37-5-2/h6-9,11-15,17-18H,4-5,10,16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyXOSFYBOTKCFWMV-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.13
Rot. Bonds12

About [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108932067) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108932067
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccc(OCC)c(OC)c3)c2)cc1
InChIInChI=1S/C29H32N2O7/c1-4-36-25-15-9-20(18-26(25)35-3)10-16-27(32)31-23-8-6-7-21(17-23)19-30-28(33)22-11-13-24(14-12-22)38-29(34)37-5-2/h6-9,11-15,17-18H,4-5,10,16,19H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyXOSFYBOTKCFWMV-UHFFFAOYSA-N
XLogP5.13
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931691
[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931312
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
[4-[[3-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931962
tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931957
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108932067) is [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CCc3ccc(OCC)c(OC)c3)c2)cc1.
What is the InChIKey of [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is XOSFYBOTKCFWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-4-36-25-15-9-20(18-26(25)35-3)10-16-27(32)31-23-8-6-7-21(17-23)19-30-28(33)22-11-13-24(14-12-22)38-29(34)37-5-2/h6-9,11-15,17-18H,4-5,10,16,19H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 520.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108932067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).