4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate

C36H30O4 — CID 10436903

IUPAC4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H30O4/c1-39-35(37)18-19-36(38)40-28(22-33-29-14-6-2-10-24(29)20-25-11-3-7-15-30(25)33)23-34-31-16-8-4-12-26(31)21-27-13-5-9-17-32(27)34/h2-17,20-21,28H,18-19,22-23H2,1H3
InChIKeyRIRGCCFZXYLLCR-UHFFFAOYSA-N
MW526.63 g/mol
LogP7.95
Rot. Bonds8

About 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate

4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate (PubChem CID 10436903) has the molecular formula C36H30O4 and a molecular weight of 526.63 g/mol. Its IUPAC name is 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate
PubChem CID10436903
Molecular FormulaC36H30O4
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H30O4/c1-39-35(37)18-19-36(38)40-28(22-33-29-14-6-2-10-24(29)20-25-11-3-7-15-30(25)33)23-34-31-16-8-4-12-26(31)21-27-13-5-9-17-32(27)34/h2-17,20-21,28H,18-19,22-23H2,1H3
InChIKeyRIRGCCFZXYLLCR-UHFFFAOYSA-N
XLogP7.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-O-(1-adamantyl) 1-O-[1,3-di(anthracen-9-yl)propan-2-yl] butanedioate
CID 59986121
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
1-anthracen-9-ylpropan-2-ol
CID 19889136
1,3-di(anthracen-9-yl)propan-2-yl 2-(4-methyl-2-pyridinyl)pyridine-4-carboxylate
CID 101172477
1,3-di(anthracen-9-yl)propan-2-ol
CID 14980286
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 101164627
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methanamine;4-methoxy-4-oxobutanoic acid
CID 174472012
1-anthracen-9-ylpropan-2-ylphosphonic acid
CID 160754255
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate (CID 10436903) is 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC(Cc1c2ccccc2cc2ccccc12)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate?
The InChIKey is RIRGCCFZXYLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O4/c1-39-35(37)18-19-36(38)40-28(22-33-29-14-6-2-10-24(29)20-25-11-3-7-15-30(25)33)23-34-31-16-8-4-12-26(31)21-27-13-5-9-17-32(27)34/h2-17,20-21,28H,18-19,22-23H2,1H3.
What are the key properties of 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate?
4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate has a molecular weight of 526.63 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1,3-di(anthracen-9-yl)propan-2-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 10436903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).