3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one

C17H12O4 — CID 167569200

IUPAC3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one
SMILESCc1cc2c(=O)oc3cc(O)ccc3c2cc1C#CCO
InChIInChI=1S/C17H12O4/c1-10-7-15-14(8-11(10)3-2-6-18)13-5-4-12(19)9-16(13)21-17(15)20/h4-5,7-9,18-19H,6H2,1H3
InChIKeyNZASCJPOFWVRIS-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.30
Rot. Bonds

About 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one

3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one (PubChem CID 167569200) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one
PubChem CID167569200
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one
SMILESCc1cc2c(=O)oc3cc(O)ccc3c2cc1C#CCO
InChIInChI=1S/C17H12O4/c1-10-7-15-14(8-11(10)3-2-6-18)13-5-4-12(19)9-16(13)21-17(15)20/h4-5,7-9,18-19H,6H2,1H3
InChIKeyNZASCJPOFWVRIS-UHFFFAOYSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(3,8-dihydroxy-6-oxobenzo[c]chromen-9-yl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 11510769
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
CID 170381140
9-fluoro-8-(1-fluoroethyl)-3-hydroxybenzo[c]chromen-6-one
CID 167675940
3-hydroxy-7-methylbenzo[c]chromen-6-one
CID 171935919
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one
CID 170746218
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one
CID 164598502
7-hydroxy-3-(4-hydroxy-2-methylphenyl)-4-methylchromen-2-one
CID 89042295
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one?
The IUPAC name of 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one (CID 167569200) is 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one?
The canonical SMILES for 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one is Cc1cc2c(=O)oc3cc(O)ccc3c2cc1C#CCO.
What is the InChIKey of 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one?
The InChIKey is NZASCJPOFWVRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-10-7-15-14(8-11(10)3-2-6-18)13-5-4-12(19)9-16(13)21-17(15)20/h4-5,7-9,18-19H,6H2,1H3.
What are the key properties of 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one?
3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one has a molecular weight of 280.28 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 167569200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).