2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid

C26H29NO12 — CID 164789043

IUPAC2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C26H29NO12/c1-6-21(30)38-13-26(5,14-39-22(31)7-2)27-25(35)37-10-8-9-36-24(34)20-12-19(23(32)33)17(15(3)28)11-18(20)16(4)29/h6-7,11-12H,1-2,8-10,13-14H2,3-5H3,(H,27,35)(H,32,33)
InChIKeyHZNSPZGOHOVHFY-UHFFFAOYSA-N
MW547.51 g/mol
LogP2.28
Rot. Bonds15

About 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid

2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid (PubChem CID 164789043) has the molecular formula C26H29NO12 and a molecular weight of 547.51 g/mol. Its IUPAC name is 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
PubChem CID164789043
Molecular FormulaC26H29NO12
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC Name2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O
InChIInChI=1S/C26H29NO12/c1-6-21(30)38-13-26(5,14-39-22(31)7-2)27-25(35)37-10-8-9-36-24(34)20-12-19(23(32)33)17(15(3)28)11-18(20)16(4)29/h6-7,11-12H,1-2,8-10,13-14H2,3-5H3,(H,27,35)(H,32,33)
InChIKeyHZNSPZGOHOVHFY-UHFFFAOYSA-N
XLogP2.28
TPSA188.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(8-acetyloxyoctoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 145133380
2,4-diacetyl-5-[3-(2-methylprop-2-enoylamino)propoxycarbonyl]benzoic acid
CID 164789055
[2-[2-[3-[[4-[dimethyl(propyl)silyl]phenyl]-dimethylsilyl]propoxy]ethoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 153496127
[2-methyl-2-[[4-(methylamino)phenyl]methoxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166497925
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
[2-methyl-2-[(4-phenylpyridin-1-ium-1-yl)oxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59705464
[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 159512630
[2-[[1-hydroxy-6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexan-2-yl]oxymethylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 121441383
2-(3-methylpentan-3-yl)-1,3-dioxo-6-(2-prop-2-enoyloxyethoxycarbonyl)isoindole-5-carboxylic acid
CID 90182708
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
[2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 167138502
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid?
The IUPAC name of 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid (CID 164789043) is 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid.
What is the SMILES notation for 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid?
The canonical SMILES for 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCOC(=O)c1cc(C(=O)O)c(C(C)=O)cc1C(C)=O.
What is the InChIKey of 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid?
The InChIKey is HZNSPZGOHOVHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO12/c1-6-21(30)38-13-26(5,14-39-22(31)7-2)27-25(35)37-10-8-9-36-24(34)20-12-19(23(32)33)17(15(3)28)11-18(20)16(4)29/h6-7,11-12H,1-2,8-10,13-14H2,3-5H3,(H,27,35)(H,32,33).
What are the key properties of 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid?
2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid has a molecular weight of 547.51 g/mol, XLogP of 2.28, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-5-[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]propoxycarbonyl]benzoic acid is sourced from PubChem (CID 164789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).