methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate

C23H26O4 — CID 162515122

IUPACmethyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
SMILESCCCOc1cc2cc(C(=O)OC)c3ccc(C)cc3c2cc1OCCC
InChIInChI=1S/C23H26O4/c1-5-9-26-21-13-16-12-20(23(24)25-4)17-8-7-15(3)11-19(17)18(16)14-22(21)27-10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyYWUUFXFYDAAOPZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.67
Rot. Bonds7

About methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate

methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate (PubChem CID 162515122) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
PubChem CID162515122
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namemethyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
SMILESCCCOc1cc2cc(C(=O)OC)c3ccc(C)cc3c2cc1OCCC
InChIInChI=1S/C23H26O4/c1-5-9-26-21-13-16-12-20(23(24)25-4)17-8-7-15(3)11-19(17)18(16)14-22(21)27-10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyYWUUFXFYDAAOPZ-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-2,3-dimethoxyphenanthrene-9-carboxylate
CID 50915529
methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate
CID 118485785
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid
CID 175191408
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate
CID 162515113
methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate
CID 58399038
methyl 3,4,5-tripropoxybenzoate
CID 19820325
2-methoxy-N-(4-methyl-2-propoxyphenyl)acetamide
CID 61062328
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 2-fluoro-3-propoxybenzoate
CID 146035428

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate?
The IUPAC name of methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate (CID 162515122) is methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate.
What is the SMILES notation for methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate?
The canonical SMILES for methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate is CCCOc1cc2cc(C(=O)OC)c3ccc(C)cc3c2cc1OCCC.
What is the InChIKey of methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate?
The InChIKey is YWUUFXFYDAAOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-5-9-26-21-13-16-12-20(23(24)25-4)17-8-7-15(3)11-19(17)18(16)14-22(21)27-10-6-2/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate?
methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate is sourced from PubChem (CID 162515122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).