[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone

C29H22O3 — CID 150672068

IUPAC[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C=c3cc4ccccc4cc3=CC2=C=O)ccc1O
InChIInChI=1S/C29H22O3/c1-18-11-24(7-9-27(18)31)29(25-8-10-28(32)19(2)12-25)16-23-14-21-6-4-3-5-20(21)13-22(23)15-26(29)17-30/h3-16,31-32H,1-2H3
InChIKeyJGBVYYQFVTXUDS-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.19
Rot. Bonds2

About [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone

[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone (PubChem CID 150672068) has the molecular formula C29H22O3 and a molecular weight of 418.49 g/mol. Its IUPAC name is [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone.

Molecular Properties

Compound Name[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone
PubChem CID150672068
Molecular FormulaC29H22O3
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone
SMILESCc1cc(C2(c3ccc(O)c(C)c3)C=c3cc4ccccc4cc3=CC2=C=O)ccc1O
InChIInChI=1S/C29H22O3/c1-18-11-24(7-9-27(18)31)29(25-8-10-28(32)19(2)12-25)16-23-14-21-6-4-3-5-20(21)13-22(23)15-26(29)17-30/h3-16,31-32H,1-2H3
InChIKeyJGBVYYQFVTXUDS-UHFFFAOYSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone?
The IUPAC name of [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone (CID 150672068) is [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone.
What is the SMILES notation for [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone?
The canonical SMILES for [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone is Cc1cc(C2(c3ccc(O)c(C)c3)C=c3cc4ccccc4cc3=CC2=C=O)ccc1O.
What is the InChIKey of [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone?
The InChIKey is JGBVYYQFVTXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O3/c1-18-11-24(7-9-27(18)31)29(25-8-10-28(32)19(2)12-25)16-23-14-21-6-4-3-5-20(21)13-22(23)15-26(29)17-30/h3-16,31-32H,1-2H3.
What are the key properties of [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone?
[3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone has a molecular weight of 418.49 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(4-hydroxy-3-methylphenyl)anthracen-2-ylidene]methanone is sourced from PubChem (CID 150672068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).