tert-butyl phenanthrene-4-carboxylate

C19H18O2 — CID 86199772

IUPACtert-butyl phenanthrene-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2ccc3ccccc3c12
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16/h4-12H,1-3H3
InChIKeyLINDDRBVXYXVBM-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl phenanthrene-4-carboxylate

tert-butyl phenanthrene-4-carboxylate (PubChem CID 86199772) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl phenanthrene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl phenanthrene-4-carboxylate
PubChem CID86199772
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Nametert-butyl phenanthrene-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2ccc3ccccc3c12
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16/h4-12H,1-3H3
InChIKeyLINDDRBVXYXVBM-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
tert-butyl 2-iodonaphthalene-1-carboxylate
CID 70878539
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328
[8-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]methylphosphonic acid
CID 10990879
2-butoxyethyl phenanthrene-4-carboxylate
CID 86199783
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
CID 58497971
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867

Frequently Asked Questions

What is the IUPAC name of tert-butyl phenanthrene-4-carboxylate?
The IUPAC name of tert-butyl phenanthrene-4-carboxylate (CID 86199772) is tert-butyl phenanthrene-4-carboxylate.
What is the SMILES notation for tert-butyl phenanthrene-4-carboxylate?
The canonical SMILES for tert-butyl phenanthrene-4-carboxylate is CC(C)(C)OC(=O)c1cccc2ccc3ccccc3c12.
What is the InChIKey of tert-butyl phenanthrene-4-carboxylate?
The InChIKey is LINDDRBVXYXVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-6-8-14-12-11-13-7-4-5-9-15(13)17(14)16/h4-12H,1-3H3.
What are the key properties of tert-butyl phenanthrene-4-carboxylate?
tert-butyl phenanthrene-4-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl phenanthrene-4-carboxylate is sourced from PubChem (CID 86199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).