2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid

C19H18O4 — CID 175191408

IUPAC2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid
SMILESCOc1cc2cc(CC(=O)O)c3ccc(C)cc3c2cc1OC
InChIInChI=1S/C19H18O4/c1-11-4-5-14-13(9-19(20)21)7-12-8-17(22-2)18(23-3)10-15(12)16(14)6-11/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyYZAIAMSNKACZCE-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.95
Rot. Bonds4

About 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid

2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid (PubChem CID 175191408) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid
PubChem CID175191408
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid
SMILESCOc1cc2cc(CC(=O)O)c3ccc(C)cc3c2cc1OC
InChIInChI=1S/C19H18O4/c1-11-4-5-14-13(9-19(20)21)7-12-8-17(22-2)18(23-3)10-15(12)16(14)6-11/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyYZAIAMSNKACZCE-UHFFFAOYSA-N
XLogP3.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid?
The IUPAC name of 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid (CID 175191408) is 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid?
The canonical SMILES for 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid is COc1cc2cc(CC(=O)O)c3ccc(C)cc3c2cc1OC.
What is the InChIKey of 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid?
The InChIKey is YZAIAMSNKACZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-11-4-5-14-13(9-19(20)21)7-12-8-17(22-2)18(23-3)10-15(12)16(14)6-11/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid?
2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid has a molecular weight of 310.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxy-6-methylphenanthren-9-yl)acetic acid is sourced from PubChem (CID 175191408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).