2-butoxyethyl phenanthrene-4-carboxylate

C21H22O3 — CID 86199783

IUPAC2-butoxyethyl phenanthrene-4-carboxylate
SMILESCCCCOCCOC(=O)c1cccc2ccc3ccccc3c12
InChIInChI=1S/C21H22O3/c1-2-3-13-23-14-15-24-21(22)19-10-6-8-17-12-11-16-7-4-5-9-18(16)20(17)19/h4-12H,2-3,13-15H2,1H3
InChIKeyORIZZFORTVPWHB-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.97
Rot. Bonds7

About 2-butoxyethyl phenanthrene-4-carboxylate

2-butoxyethyl phenanthrene-4-carboxylate (PubChem CID 86199783) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-butoxyethyl phenanthrene-4-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl phenanthrene-4-carboxylate
PubChem CID86199783
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-butoxyethyl phenanthrene-4-carboxylate
SMILESCCCCOCCOC(=O)c1cccc2ccc3ccccc3c12
InChIInChI=1S/C21H22O3/c1-2-3-13-23-14-15-24-21(22)19-10-6-8-17-12-11-16-7-4-5-9-18(16)20(17)19/h4-12H,2-3,13-15H2,1H3
InChIKeyORIZZFORTVPWHB-UHFFFAOYSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 3-aminonaphthalene-2-carboxylate
CID 61302466
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
1-O-(2-butoxyethyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735685
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
butyl 8-(methoxymethyl)naphthalene-1-carboxylate
CID 139767839
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-nonoxyethyl 2-methylbenzoate
CID 140608638
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
2-hexoxyethyl 2-propylbenzoate
CID 140608686
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl phenanthrene-4-carboxylate?
The IUPAC name of 2-butoxyethyl phenanthrene-4-carboxylate (CID 86199783) is 2-butoxyethyl phenanthrene-4-carboxylate.
What is the SMILES notation for 2-butoxyethyl phenanthrene-4-carboxylate?
The canonical SMILES for 2-butoxyethyl phenanthrene-4-carboxylate is CCCCOCCOC(=O)c1cccc2ccc3ccccc3c12.
What is the InChIKey of 2-butoxyethyl phenanthrene-4-carboxylate?
The InChIKey is ORIZZFORTVPWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-3-13-23-14-15-24-21(22)19-10-6-8-17-12-11-16-7-4-5-9-18(16)20(17)19/h4-12H,2-3,13-15H2,1H3.
What are the key properties of 2-butoxyethyl phenanthrene-4-carboxylate?
2-butoxyethyl phenanthrene-4-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl phenanthrene-4-carboxylate is sourced from PubChem (CID 86199783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).