(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

C16H13NO7 — CID 54087377

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H13NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,18-20H,7H2,1H3
InChIKeyMRKSDFNLCHIRHM-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.22
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 54087377) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID54087377
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H13NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,18-20H,7H2,1H3
InChIKeyMRKSDFNLCHIRHM-UHFFFAOYSA-N
XLogP1.22
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-(2-(6-methylpyridin-2-yl)ethyl)-2H-chromen-2-one
CID 25225437
7-hydroxy-4-(2-(6-methylpyridin-2-yloxy)ethyl)-2H-chromen-2-one
CID 46225004
2-[4,8-Dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid
CID 153356300
2-[7-[[6-(Hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 153356306
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-ethyl-4-(trifluoromethyl)chromen-2-one
CID 90718719
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-ethyl-6-propyl-4-(trifluoromethyl)chromen-2-one
CID 90781803
7-[4-(2,5-Dihydroxypyrrol-1-yl)but-2-enoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 90823383
7-[3-(2,5-Dihydroxypyrrol-1-yl)propoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 90830448
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 91102206
8-Butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-6-propyl-4-(trifluoromethyl)chromen-2-one
CID 91298339
7-[4-(2,5-Dihydroxypyrrol-1-yl)butoxy]-6,8-dipropyl-4-(trifluoromethyl)chromen-2-one
CID 91300687
8-Butyl-7-[4-(2,5-dihydroxypyrrol-1-yl)butoxy]-4-(trifluoromethyl)chromen-2-one
CID 91437608

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (CID 54087377) is (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is Cc1c(CC(=O)On2c(O)ccc2O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is MRKSDFNLCHIRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-8-10-3-2-9(18)6-12(10)23-16(22)11(8)7-15(21)24-17-13(19)4-5-14(17)20/h2-6,18-20H,7H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 331.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 54087377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).