2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one

C19H17NO4 — CID 54252198

IUPAC2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one
SMILESC=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2O)c(O)c1
InChIInChI=1S/C19H17NO4/c1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h4-9,21-23H,1H2,2-3H3
InChIKeyGCBWDXHZWHDIRY-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.28
Rot. Bonds2

About 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one

2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one (PubChem CID 54252198) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one
PubChem CID54252198
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one
SMILESC=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2O)c(O)c1
InChIInChI=1S/C19H17NO4/c1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h4-9,21-23H,1H2,2-3H3
InChIKeyGCBWDXHZWHDIRY-UHFFFAOYSA-N
XLogP1.28
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one?
The IUPAC name of 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one (CID 54252198) is 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one?
The canonical SMILES for 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one is C=c1ccc(=C2C(=O)C(c3ccc(N(C)C)cc3O)=C2O)c(O)c1.
What is the InChIKey of 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one?
The InChIKey is GCBWDXHZWHDIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-10-4-6-12(14(21)8-10)16-18(23)17(19(16)24)13-7-5-11(20(2)3)9-15(13)22/h4-9,21-23H,1H2,2-3H3.
What are the key properties of 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one?
2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one has a molecular weight of 323.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-hydroxyphenyl]-3-hydroxy-4-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclobut-2-en-1-one is sourced from PubChem (CID 54252198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).