anthracene;3-phenylphthalic acid

C28H20O4 — CID 161382372

IUPACanthracene;3-phenylphthalic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1C(=O)O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10O4.C14H10/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,(H,15,16)(H,17,18);1-10H
InChIKeyVRWROXQEUCONLR-UHFFFAOYSA-N
MW420.46 g/mol
LogP6.74
Rot. Bonds3

About anthracene;3-phenylphthalic acid

anthracene;3-phenylphthalic acid (PubChem CID 161382372) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is anthracene;3-phenylphthalic acid.

Molecular Properties

Compound Nameanthracene;3-phenylphthalic acid
PubChem CID161382372
Molecular FormulaC28H20O4
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Nameanthracene;3-phenylphthalic acid
SMILESO=C(O)c1cccc(-c2ccccc2)c1C(=O)O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10O4.C14H10/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,(H,15,16)(H,17,18);1-10H
InChIKeyVRWROXQEUCONLR-UHFFFAOYSA-N
XLogP6.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracene;3-phenylphthalic 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

3-phenylphthalic acid;dihydrobromide
CID 67683459
4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
CID 175394432
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
2H-benzotriazole;3-phenylphthalic acid
CID 175494316
3-(4-aminophenyl)phthalic acid
CID 150193527
2-benzoyl-6-phenylbenzoic acid
CID 174388121
hexan-1-ol;3-phenylphthalic acid
CID 175451457
3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
CID 174656697
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
acetylene;2-phenylbenzoic acid
CID 67726329

Frequently Asked Questions

What is the IUPAC name of anthracene;3-phenylphthalic acid?
The IUPAC name of anthracene;3-phenylphthalic acid (CID 161382372) is anthracene;3-phenylphthalic acid.
What is the SMILES notation for anthracene;3-phenylphthalic acid?
The canonical SMILES for anthracene;3-phenylphthalic acid is O=C(O)c1cccc(-c2ccccc2)c1C(=O)O.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;3-phenylphthalic acid?
The InChIKey is VRWROXQEUCONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C14H10/c15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-8H,(H,15,16)(H,17,18);1-10H.
What are the key properties of anthracene;3-phenylphthalic acid?
anthracene;3-phenylphthalic acid has a molecular weight of 420.46 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;3-phenylphthalic acid is sourced from PubChem (CID 161382372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).