4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H17NO6 — CID 9292874

IUPAC4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C19H17NO6/c1-9-7-15(21)26-14-8-12(5-6-13(9)14)25-19(23)17-10(2)16(11(3)20-17)18(22)24-4/h5-8,20H,1-4H3
InChIKeyRCRPIWUAQNFXDQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.05
Rot. Bonds3

About 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 9292874) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID9292874
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1C
InChIInChI=1S/C19H17NO6/c1-9-7-15(21)26-14-8-12(5-6-13(9)14)25-19(23)17-10(2)16(11(3)20-17)18(22)24-4/h5-8,20H,1-4H3
InChIKeyRCRPIWUAQNFXDQ-UHFFFAOYSA-N
XLogP3.05
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7967914
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
2-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30196631
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 9292874) is 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1C.
What is the InChIKey of 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RCRPIWUAQNFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-9-7-15(21)26-14-8-12(5-6-13(9)14)25-19(23)17-10(2)16(11(3)20-17)18(22)24-4/h5-8,20H,1-4H3.
What are the key properties of 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 355.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 9292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).