[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate

C34H31N3O9 — CID 129034104

IUPAC[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate
SMILESC=CCn1c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c1=O
InChIInChI=1S/C34H31N3O9/c1-2-15-35-32(42)36(18-28(20-38)45-30(40)26-13-11-22-7-3-5-9-24(22)16-26)34(44)37(33(35)43)19-29(21-39)46-31(41)27-14-12-23-8-4-6-10-25(23)17-27/h2-14,16-17,28-29,38-39H,1,15,18-21H2
InChIKeyUWXZLNNEPKYUTD-UHFFFAOYSA-N
MW625.63 g/mol
LogP2.10
Rot. Bonds12

About [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate

[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate (PubChem CID 129034104) has the molecular formula C34H31N3O9 and a molecular weight of 625.63 g/mol. Its IUPAC name is [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate
PubChem CID129034104
Molecular FormulaC34H31N3O9
Molecular Weight625.63 g/mol
Exact Mass625.21
IUPAC Name[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate
SMILESC=CCn1c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c1=O
InChIInChI=1S/C34H31N3O9/c1-2-15-35-32(42)36(18-28(20-38)45-30(40)26-13-11-22-7-3-5-9-24(22)16-26)34(44)37(33(35)43)19-29(21-39)46-31(41)27-14-12-23-8-4-6-10-25(23)17-27/h2-14,16-17,28-29,38-39H,1,15,18-21H2
InChIKeyUWXZLNNEPKYUTD-UHFFFAOYSA-N
XLogP2.10
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate with MolForge

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Related Compounds

[2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate
CID 129034125
1-[2,4,6-trioxo-3,5-bis(prop-2-ynyl)-1,3,5-triazinan-1-yl]butan-2-yl anthracene-2-carboxylate
CID 167100228
[1-[3-[2-(anthracene-9-carbonyloxy)-3-hydroxypropyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-hydroxypropan-2-yl] anthracene-9-carboxylate
CID 129034105
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate
CID 150952066
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
propanoyl naphthalene-2-carboxylate
CID 118192395
1-[2-hydroxy-3-[3-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 59348433
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
CID 129034108
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate?
The IUPAC name of [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate (CID 129034104) is [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate is C=CCn1c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c(=O)n(CC(CO)OC(=O)c2ccc3ccccc3c2)c1=O.
What is the InChIKey of [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate?
The InChIKey is UWXZLNNEPKYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O9/c1-2-15-35-32(42)36(18-28(20-38)45-30(40)26-13-11-22-7-3-5-9-24(22)16-26)34(44)37(33(35)43)19-29(21-39)46-31(41)27-14-12-23-8-4-6-10-25(23)17-27/h2-14,16-17,28-29,38-39H,1,15,18-21H2.
What are the key properties of [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate?
[1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate has a molecular weight of 625.63 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propan-2-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 129034104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).