3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione

C29H22O3 — CID 121306788

IUPAC3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
SMILESCCc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CO)cc4)ccc2C(=O)C3=O)cc1
InChIInChI=1S/C29H22O3/c1-2-18-3-7-20(8-4-18)22-11-13-24-26(15-22)27-16-23(12-14-25(27)29(32)28(24)31)21-9-5-19(17-30)6-10-21/h3-16,30H,2,17H2,1H3
InChIKeyRVFMVKJAWQVMRN-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.12
Rot. Bonds4

About 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione

3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione (PubChem CID 121306788) has the molecular formula C29H22O3 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione.

Molecular Properties

Compound Name3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
PubChem CID121306788
Molecular FormulaC29H22O3
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione
SMILESCCc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CO)cc4)ccc2C(=O)C3=O)cc1
InChIInChI=1S/C29H22O3/c1-2-18-3-7-20(8-4-18)22-11-13-24-26(15-22)27-16-23(12-14-25(27)29(32)28(24)31)21-9-5-19(17-30)6-10-21/h3-16,30H,2,17H2,1H3
InChIKeyRVFMVKJAWQVMRN-UHFFFAOYSA-N
XLogP6.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione 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

2-ethyl-1,4-bis(4-ethylphenyl)benzene
CID 157074789
[4-(4-ethyl-N-[4-[4-(4-ethyl-N-[4-(hydroxymethyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]methanol
CID 18935095
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
2,6-bis(hydroxymethyl)anthracene-9,10-dione
CID 68533927
(4-ethylphenyl)methanol;formamide
CID 142287021
2,6-diethylanthracene-9,10-dione
CID 130464580
[4-[(4-ethylphenyl)methyl]phenyl]methanol
CID 141147432
[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate
CID 118969552
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989
4,5-diethyl-2-(4-ethylphenyl)phenol
CID 101302408
3-ethylfluoren-9-one
CID 11344805
[3-ethyl-4-(4-propylphenyl)phenyl]methanol
CID 90163510

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione?
The IUPAC name of 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione (CID 121306788) is 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione.
What is the SMILES notation for 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione?
The canonical SMILES for 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione is CCc1ccc(-c2ccc3c(c2)-c2cc(-c4ccc(CO)cc4)ccc2C(=O)C3=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione?
The InChIKey is RVFMVKJAWQVMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O3/c1-2-18-3-7-20(8-4-18)22-11-13-24-26(15-22)27-16-23(12-14-25(27)29(32)28(24)31)21-9-5-19(17-30)6-10-21/h3-16,30H,2,17H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione?
3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione has a molecular weight of 418.49 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-6-[4-(hydroxymethyl)phenyl]phenanthrene-9,10-dione is sourced from PubChem (CID 121306788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).