methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate

C21H21NO6 — CID 7967914

IUPACmethyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C21H21NO6/c1-10-8-17(23)28-16-9-14(6-7-15(10)16)27-13(4)20(24)19-11(2)18(12(3)22-19)21(25)26-5/h6-9,13,22H,1-5H3/t13-/m1/s1
InChIKeyYSUMRXRBUWNLHA-CYBMUJFWSA-N
MW383.40 g/mol
LogP3.48
Rot. Bonds5

About methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7967914) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7967914
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C21H21NO6/c1-10-8-17(23)28-16-9-14(6-7-15(10)16)27-13(4)20(24)19-11(2)18(12(3)22-19)21(25)26-5/h6-9,13,22H,1-5H3/t13-/m1/s1
InChIKeyYSUMRXRBUWNLHA-CYBMUJFWSA-N
XLogP3.48
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9292874
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
methyl 5-[2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16540676
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1177917
7-[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967871
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7967924
(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 7967914) is methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YSUMRXRBUWNLHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21NO6/c1-10-8-17(23)28-16-9-14(6-7-15(10)16)27-13(4)20(24)19-11(2)18(12(3)22-19)21(25)26-5/h6-9,13,22H,1-5H3/t13-/m1/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7967914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).