3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one

C16H14O5 — CID 171935946

IUPAC3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one
SMILESCOc1c(O)ccc2c1oc(=O)c1c(CCO)cccc12
InChIInChI=1S/C16H14O5/c1-20-15-12(18)6-5-11-10-4-2-3-9(7-8-17)13(10)16(19)21-14(11)15/h2-6,17-18H,7-8H2,1H3
InChIKeyKXUWCEURMUBEMR-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.20
Rot. Bonds3

About 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one

3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one (PubChem CID 171935946) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one
PubChem CID171935946
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one
SMILESCOc1c(O)ccc2c1oc(=O)c1c(CCO)cccc12
InChIInChI=1S/C16H14O5/c1-20-15-12(18)6-5-11-10-4-2-3-9(7-8-17)13(10)16(19)21-14(11)15/h2-6,17-18H,7-8H2,1H3
InChIKeyKXUWCEURMUBEMR-UHFFFAOYSA-N
XLogP2.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyethyl)-4-methoxy-1-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936104
2-(2-hydroxyethyl)-5-methoxynaphthalen-1-ol
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11-chloro-1-hydroxy-12-methoxynaphtho[1,2-c]isochromen-6-one
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1,3,4,6-tetramethoxydibenzofuran-2,7-diol
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3-hydroxy-4,10-dimethoxy-1-methylbenzo[c]chromen-6-one
CID 171935993
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
methyl 2-hydroxy-3-(7-hydroxy-2-oxobenzo[h]chromen-3-yl)propanoate
CID 23243508
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
2-(7-methoxy-1-benzofuran-3-yl)ethanol
CID 22662935
4-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936003
14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
CID 45142039
3-methoxy-8-(3-methylbut-3-enyl)chromen-2-one
CID 141086031

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one (CID 171935946) is 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one is COc1c(O)ccc2c1oc(=O)c1c(CCO)cccc12.
What is the InChIKey of 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one?
The InChIKey is KXUWCEURMUBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-20-15-12(18)6-5-11-10-4-2-3-9(7-8-17)13(10)16(19)21-14(11)15/h2-6,17-18H,7-8H2,1H3.
What are the key properties of 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one?
3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one has a molecular weight of 286.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-(2-hydroxyethyl)-4-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 171935946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).