(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid

C28H37NO5 — CID 143259935

IUPAC(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C)cc1C(CCN(C(C)C)C(C)COC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C28H37NO5/c1-20(2)29(22(4)19-34-28(32)14-13-27(30)31)16-15-24(18-23-9-7-6-8-10-23)25-17-21(3)11-12-26(25)33-5/h6-14,17,20,22,24H,15-16,18-19H2,1-5H3,(H,30,31)/b14-13+
InChIKeyUGGCVUBPYSLFOX-BUHFOSPRSA-N
MW467.61 g/mol
LogP5.00
Rot. Bonds13

About (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid (PubChem CID 143259935) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid
PubChem CID143259935
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C)cc1C(CCN(C(C)C)C(C)COC(=O)/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C28H37NO5/c1-20(2)29(22(4)19-34-28(32)14-13-27(30)31)16-15-24(18-23-9-7-6-8-10-23)25-17-21(3)11-12-26(25)33-5/h6-14,17,20,22,24H,15-16,18-19H2,1-5H3,(H,30,31)/b14-13+
InChIKeyUGGCVUBPYSLFOX-BUHFOSPRSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 45357480
(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218
3-(2-methoxy-5-methylphenyl)-N,N-di(propan-2-yl)butan-1-amine
CID 143259929
2-(2-methoxy-5-methylphenyl)-2-[methyl(2-phenylethyl)amino]acetic acid
CID 50973820
(2S)-2-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272993
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 43871158
(2S)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 28540451
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]butanoate
CID 115352551
1-(2-methoxy-5-methylphenyl)-1-phenylmethoxypropan-2-ol
CID 69346055

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid (CID 143259935) is (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid is COc1ccc(C)cc1C(CCN(C(C)C)C(C)COC(=O)/C=C/C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid?
The InChIKey is UGGCVUBPYSLFOX-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H37NO5/c1-20(2)29(22(4)19-34-28(32)14-13-27(30)31)16-15-24(18-23-9-7-6-8-10-23)25-17-21(3)11-12-26(25)33-5/h6-14,17,20,22,24H,15-16,18-19H2,1-5H3,(H,30,31)/b14-13+.
What are the key properties of (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid has a molecular weight of 467.61 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[[3-(2-methoxy-5-methylphenyl)-4-phenylbutyl]-propan-2-ylamino]propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 143259935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).