3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid

C38H36O12 — CID 141397610

IUPAC3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC.COc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC
InChIInChI=1S/2C19H18O6/c2*1-22-14-6-5-10-7-13(19(20)21)11-8-15(23-2)16(24-3)9-12(11)17(10)18(14)25-4/h2*5-9H,1-4H3,(H,20,21)
InChIKeyNVLLWMQWIRSYBA-UHFFFAOYSA-N
MW684.69 g/mol
LogP7.45
Rot. Bonds10

About 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid

3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid (PubChem CID 141397610) has the molecular formula C38H36O12 and a molecular weight of 684.69 g/mol. Its IUPAC name is 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
PubChem CID141397610
Molecular FormulaC38H36O12
Molecular Weight684.69 g/mol
Exact Mass684.22
IUPAC Name3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC.COc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC
InChIInChI=1S/2C19H18O6/c2*1-22-14-6-5-10-7-13(19(20)21)11-8-15(23-2)16(24-3)9-12(11)17(10)18(14)25-4/h2*5-9H,1-4H3,(H,20,21)
InChIKeyNVLLWMQWIRSYBA-UHFFFAOYSA-N
XLogP7.45
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294
3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
CID 155525328
(3,4-dimethoxyphenanthren-9-yl) hydrogen carbonate
CID 88743506
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
5,6,7-trimethoxyphenanthrene-3-carboxylic acid
CID 174758536
8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87764780
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
8-bromo-7-methoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 165352016
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid?
The IUPAC name of 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid (CID 141397610) is 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid.
What is the SMILES notation for 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid?
The canonical SMILES for 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid is COc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC.COc1cc2c(C(=O)O)cc3ccc(OC)c(OC)c3c2cc1OC.
What is the InChIKey of 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid?
The InChIKey is NVLLWMQWIRSYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18O6/c2*1-22-14-6-5-10-7-13(19(20)21)11-8-15(23-2)16(24-3)9-12(11)17(10)18(14)25-4/h2*5-9H,1-4H3,(H,20,21).
What are the key properties of 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid?
3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid has a molecular weight of 684.69 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid is sourced from PubChem (CID 141397610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).