5,6,7-trimethoxyphenanthrene-3-carboxylic acid

C18H16O5 — CID 174758536

IUPAC5,6,7-trimethoxyphenanthrene-3-carboxylic acid
SMILESCOc1cc2ccc3ccc(C(=O)O)cc3c2c(OC)c1OC
InChIInChI=1S/C18H16O5/c1-21-14-9-11-6-4-10-5-7-12(18(19)20)8-13(10)15(11)17(23-3)16(14)22-2/h4-9H,1-3H3,(H,19,20)
InChIKeyOUTCSYBJGJDPPJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.72
Rot. Bonds4

About 5,6,7-trimethoxyphenanthrene-3-carboxylic acid

5,6,7-trimethoxyphenanthrene-3-carboxylic acid (PubChem CID 174758536) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5,6,7-trimethoxyphenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trimethoxyphenanthrene-3-carboxylic acid
PubChem CID174758536
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name5,6,7-trimethoxyphenanthrene-3-carboxylic acid
SMILESCOc1cc2ccc3ccc(C(=O)O)cc3c2c(OC)c1OC
InChIInChI=1S/C18H16O5/c1-21-14-9-11-6-4-10-5-7-12(18(19)20)8-13(10)15(11)17(23-3)16(14)22-2/h4-9H,1-3H3,(H,19,20)
InChIKeyOUTCSYBJGJDPPJ-UHFFFAOYSA-N
XLogP3.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6,7-trimethoxyphenanthrene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6,7-trimethoxyphenanthren-2-ol
CID 11997529
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
8-[(4-carboxy-2-methoxyphenyl)methyl]naphthalene-2-carboxylic acid
CID 67896407
2,3,4,7-tetramethoxyphenanthrene
CID 11437978
6,7,8-trimethoxy-9H-carbazole-2-carboxylic acid
CID 110181566
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
CID 155525328
2,3-dimethoxyquinoline-7-carboxylic acid
CID 67754459
3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
5-acetamido-6-methoxynaphthalene-2-carboxylic acid
CID 167738433
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[(7-carbamoylnaphthalen-1-yl)methyl]-3-methoxybenzoic acid
CID 19906374

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxyphenanthrene-3-carboxylic acid?
The IUPAC name of 5,6,7-trimethoxyphenanthrene-3-carboxylic acid (CID 174758536) is 5,6,7-trimethoxyphenanthrene-3-carboxylic acid.
What is the SMILES notation for 5,6,7-trimethoxyphenanthrene-3-carboxylic acid?
The canonical SMILES for 5,6,7-trimethoxyphenanthrene-3-carboxylic acid is COc1cc2ccc3ccc(C(=O)O)cc3c2c(OC)c1OC.
What is the InChIKey of 5,6,7-trimethoxyphenanthrene-3-carboxylic acid?
The InChIKey is OUTCSYBJGJDPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-14-9-11-6-4-10-5-7-12(18(19)20)8-13(10)15(11)17(23-3)16(14)22-2/h4-9H,1-3H3,(H,19,20).
What are the key properties of 5,6,7-trimethoxyphenanthrene-3-carboxylic acid?
5,6,7-trimethoxyphenanthrene-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxyphenanthrene-3-carboxylic acid is sourced from PubChem (CID 174758536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).