propan-2-yl anthracene-9-carboxylate

C18H16O2 — CID 12646743

IUPACpropan-2-yl anthracene-9-carboxylate
SMILESCC(C)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H16O2/c1-12(2)20-18(19)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeyNFYZNQBVNRYUAH-UHFFFAOYSA-N
MW264.32 g/mol
LogP4.56
Rot. Bonds2

About propan-2-yl anthracene-9-carboxylate

propan-2-yl anthracene-9-carboxylate (PubChem CID 12646743) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is propan-2-yl anthracene-9-carboxylate.

Molecular Properties

Compound Namepropan-2-yl anthracene-9-carboxylate
PubChem CID12646743
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namepropan-2-yl anthracene-9-carboxylate
SMILESCC(C)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H16O2/c1-12(2)20-18(19)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeyNFYZNQBVNRYUAH-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786573
2-(anthracene-9-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 88865237
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786517
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786496
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
propan-2-yl 2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 175808055

Frequently Asked Questions

What is the IUPAC name of propan-2-yl anthracene-9-carboxylate?
The IUPAC name of propan-2-yl anthracene-9-carboxylate (CID 12646743) is propan-2-yl anthracene-9-carboxylate.
What is the SMILES notation for propan-2-yl anthracene-9-carboxylate?
The canonical SMILES for propan-2-yl anthracene-9-carboxylate is CC(C)OC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of propan-2-yl anthracene-9-carboxylate?
The InChIKey is NFYZNQBVNRYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-12(2)20-18(19)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3.
What are the key properties of propan-2-yl anthracene-9-carboxylate?
propan-2-yl anthracene-9-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl anthracene-9-carboxylate is sourced from PubChem (CID 12646743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).