bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

C31H33NO10 — CID 70296496

IUPACbis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc(C(C)C(=O)O)cc1.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO2.2C9H8O4/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16;2*1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-7,10,14H,1,8H2,2-3H3,(H,15,16);2*2-5H,1H3,(H,11,12)
InChIKeyUZBAUCAUUFVLQQ-UHFFFAOYSA-N
MW579.60 g/mol
LogP5.48
Rot. Bonds9

About bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid

bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (PubChem CID 70296496) has the molecular formula C31H33NO10 and a molecular weight of 579.60 g/mol. Its IUPAC name is bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.

Molecular Properties

Compound Namebis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
PubChem CID70296496
Molecular FormulaC31H33NO10
Molecular Weight579.60 g/mol
Exact Mass579.21
IUPAC Namebis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
SMILESC=C(C)CNc1ccc(C(C)C(=O)O)cc1.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO2.2C9H8O4/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16;2*1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-7,10,14H,1,8H2,2-3H3,(H,15,16);2*2-5H,1H3,(H,11,12)
InChIKeyUZBAUCAUUFVLQQ-UHFFFAOYSA-N
XLogP5.48
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 67877309
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CID 161210106
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CID 174981083
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CID 67421543
2-acetyloxybenzoic acid;azanide;2,2-dichloroacetic acid;tris(dichloroplatinum(2+));2-[4-(2-methylpropyl)phenyl]propanoic acid;tris(2-propylpentanoic acid)
CID 161298962
2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid;2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid
CID 174660481
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
CID 68528667
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
CID 67770189
CID 67770189
CID 67784645
CID 67784645
N-(2-methylprop-2-enyl)aniline;hydrochloride
CID 86147547
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The IUPAC name of bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid (CID 70296496) is bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid.
What is the SMILES notation for bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The canonical SMILES for bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is C=C(C)CNc1ccc(C(C)C(=O)O)cc1.CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
The InChIKey is UZBAUCAUUFVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.2C9H8O4/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16;2*1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-7,10,14H,1,8H2,2-3H3,(H,15,16);2*2-5H,1H3,(H,11,12).
What are the key properties of bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid?
bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid has a molecular weight of 579.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxybenzoic acid);2-[4-(2-methylprop-2-enylamino)phenyl]propanoic acid is sourced from PubChem (CID 70296496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).