10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one

C22H16O3 — CID 12516081

IUPAC10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
SMILESCOc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O
InChIInChI=1S/C22H16O3/c1-25-21-13-14(10-11-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3
InChIKeyTWCXUIIPCNUYQS-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.53
Rot. Bonds2

About 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one

10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one (PubChem CID 12516081) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one.

Molecular Properties

Compound Name10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
PubChem CID12516081
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one
SMILESCOc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O
InChIInChI=1S/C22H16O3/c1-25-21-13-14(10-11-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3
InChIKeyTWCXUIIPCNUYQS-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one?
The IUPAC name of 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one (CID 12516081) is 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one.
What is the SMILES notation for 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one?
The canonical SMILES for 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one is COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O.
What is the InChIKey of 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one?
The InChIKey is TWCXUIIPCNUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c1-25-21-13-14(10-11-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3.
What are the key properties of 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one?
10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one has a molecular weight of 328.37 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-hydroxy-3-methoxyphenyl)methylidene]anthracen-9-one is sourced from PubChem (CID 12516081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).