2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one

C21H17NO3 — CID 2988186

IUPAC2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one
SMILESCN(C)c1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1
InChIInChI=1S/C21H17NO3/c1-22(2)15-10-7-14(8-11-15)20-19(24)18(23)17-12-9-13-5-3-4-6-16(13)21(17)25-20/h3-12,24H,1-2H3
InChIKeyHWVAZQRHGBRTDU-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.38
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one

2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one (PubChem CID 2988186) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one
PubChem CID2988186
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one
SMILESCN(C)c1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1
InChIInChI=1S/C21H17NO3/c1-22(2)15-10-7-14(8-11-15)20-19(24)18(23)17-12-9-13-5-3-4-6-16(13)21(17)25-20/h3-12,24H,1-2H3
InChIKeyHWVAZQRHGBRTDU-UHFFFAOYSA-N
XLogP4.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464
3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
CID 850149
4-[3-[4-(dimethylamino)phenyl]-2-benzofuran-1-yl]-N,N-dimethylaniline
CID 102498610
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
CID 101427605
3-hydroxy-4-methylbenzo[h]chromen-2-one
CID 154018255
3-hydroxy-2-naphthalen-2-ylchromen-4-one
CID 10085495
3-hydroxy-8-methoxy-2-(4-methylphenyl)chromen-4-one
CID 13270924
3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;hydrate
CID 121233655
3-hydroxy-2-(4-methylphenyl)-8-prop-2-enylchromen-4-one
CID 10957288
2-amino-4-oxobenzo[h]chromene-3-carbaldehyde
CID 164670391
3,5,7-trihydroxy-6,8-dimethoxy-2-phenylchromen-4-one
CID 15290459
[2-[4-(dimethylamino)phenyl]-4-oxochromen-3-yl] 2-methylprop-2-enoate
CID 100959619

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one (CID 2988186) is 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one is CN(C)c1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one?
The InChIKey is HWVAZQRHGBRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-22(2)15-10-7-14(8-11-15)20-19(24)18(23)17-12-9-13-5-3-4-6-16(13)21(17)25-20/h3-12,24H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one?
2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one has a molecular weight of 331.37 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one is sourced from PubChem (CID 2988186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).