(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate

C17H14O5 — CID 88743506

IUPAC(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
SMILESCOc1ccc2cc(OC(=O)O)c3ccccc3c2c1OC
InChIInChI=1S/C17H14O5/c1-20-13-8-7-10-9-14(22-17(18)19)11-5-3-4-6-12(11)15(10)16(13)21-2/h3-9H,1-2H3,(H,18,19)
InChIKeyUOBAREOUTPHKIT-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.07
Rot. Bonds3

About (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate

(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate (PubChem CID 88743506) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
PubChem CID88743506
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
SMILESCOc1ccc2cc(OC(=O)O)c3ccccc3c2c1OC
InChIInChI=1S/C17H14O5/c1-20-13-8-7-10-9-14(22-17(18)19)11-5-3-4-6-12(11)15(10)16(13)21-2/h3-9H,1-2H3,(H,18,19)
InChIKeyUOBAREOUTPHKIT-UHFFFAOYSA-N
XLogP4.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
5-methoxybenzo[c]phenanthrene
CID 621003
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
CID 70395721
1,3-dimethoxynaphthalene-2-carbonyl chloride
CID 21275659
3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
CID 155525328
(4-methoxyquinolin-2-yl) hydrogen carbonate
CID 70267248
5,6,7-trimethoxyphenanthrene-3-carboxylic acid
CID 174758536
2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
(2-methoxyquinolin-3-yl) hydrogen carbonate
CID 70529555

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate?
The IUPAC name of (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate (CID 88743506) is (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate.
What is the SMILES notation for (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate?
The canonical SMILES for (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate is COc1ccc2cc(OC(=O)O)c3ccccc3c2c1OC.
What is the InChIKey of (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate?
The InChIKey is UOBAREOUTPHKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-13-8-7-10-9-14(22-17(18)19)11-5-3-4-6-12(11)15(10)16(13)21-2/h3-9H,1-2H3,(H,18,19).
What are the key properties of (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate?
(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate has a molecular weight of 298.29 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate is sourced from PubChem (CID 88743506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).