2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid

C19H21NO7 — CID 164789055

IUPAC2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)NCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C19H21NO7/c1-10(2)17(23)20-6-5-7-27-19(26)16-9-15(18(24)25)13(11(3)21)8-14(16)12(4)22/h8-9H,1,5-7H2,2-4H3,(H,20,23)(H,24,25)
InChIKeyDCBZVFROVBQKCH-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.03
Rot. Bonds9

About 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid

2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid (PubChem CID 164789055) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid
PubChem CID164789055
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid
SMILESC=C(C)C(=O)NCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C19H21NO7/c1-10(2)17(23)20-6-5-7-27-19(26)16-9-15(18(24)25)13(11(3)21)8-14(16)12(4)22/h8-9H,1,5-7H2,2-4H3,(H,20,23)(H,24,25)
InChIKeyDCBZVFROVBQKCH-UHFFFAOYSA-N
XLogP2.03
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
CID 164789043
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
4,6-bis(2-sulfanylethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139940803
4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
CID 126540786
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294
2-acetyl-5-carbamoylterephthalic acid
CID 123957028

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid?
The IUPAC name of 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid (CID 164789055) is 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid.
What is the SMILES notation for 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid?
The canonical SMILES for 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid is C=C(C)C(=O)NCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O.
What is the InChIKey of 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid?
The InChIKey is DCBZVFROVBQKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-10(2)17(23)20-6-5-7-27-19(26)16-9-15(18(24)25)13(11(3)21)8-14(16)12(4)22/h8-9H,1,5-7H2,2-4H3,(H,20,23)(H,24,25).
What are the key properties of 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid?
2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid is sourced from PubChem (CID 164789055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).