ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one

C30H45NO7 — CID 159061553

IUPACethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
SMILESCC.CC.CC(C)=O.CCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C23H27NO6.C3H6O.2C2H6/c1-4-29-23(27)21(15-18-7-12-20(13-8-18)30-16(2)25)24-22(26)14-9-17-5-10-19(28-3)11-6-17;1-3(2)4;2*1-2/h5-8,10-13,21H,4,9,14-15H2,1-3H3,(H,24,26);1-2H3;2*1-2H3
InChIKeyJYNMINXHCXCCQH-UHFFFAOYSA-N
MW531.69 g/mol
LogP5.49
Rot. Bonds10

About ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one (PubChem CID 159061553) has the molecular formula C30H45NO7 and a molecular weight of 531.69 g/mol. Its IUPAC name is ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one.

Molecular Properties

Compound Nameethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
PubChem CID159061553
Molecular FormulaC30H45NO7
Molecular Weight531.69 g/mol
Exact Mass531.32
IUPAC Nameethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
SMILESCC.CC.CC(C)=O.CCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C23H27NO6.C3H6O.2C2H6/c1-4-29-23(27)21(15-18-7-12-20(13-8-18)30-16(2)25)24-22(26)14-9-17-5-10-19(28-3)11-6-17;1-3(2)4;2*1-2/h5-8,10-13,21H,4,9,14-15H2,1-3H3,(H,24,26);1-2H3;2*1-2H3
InChIKeyJYNMINXHCXCCQH-UHFFFAOYSA-N
XLogP5.49
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
CID 58651899
acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
CID 58651878
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 20657048
diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
CID 58651894
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one?
The IUPAC name of ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one (CID 159061553) is ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one.
What is the SMILES notation for ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one?
The canonical SMILES for ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one is CC.CC.CC(C)=O.CCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one?
The InChIKey is JYNMINXHCXCCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6.C3H6O.2C2H6/c1-4-29-23(27)21(15-18-7-12-20(13-8-18)30-16(2)25)24-22(26)14-9-17-5-10-19(28-3)11-6-17;1-3(2)4;2*1-2/h5-8,10-13,21H,4,9,14-15H2,1-3H3,(H,24,26);1-2H3;2*1-2H3.
What are the key properties of ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one?
ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one has a molecular weight of 531.69 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one is sourced from PubChem (CID 159061553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).