(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H21NO6 — CID 7914962

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc2c(COC(=O)c3[nH]c(C)c([C@H](C)O)c3C)cc(=O)oc2c1
InChIInChI=1S/C20H21NO6/c1-10-18(12(3)22)11(2)21-19(10)20(24)26-9-13-7-17(23)27-16-8-14(25-4)5-6-15(13)16/h5-8,12,21-22H,9H2,1-4H3/t12-/m0/s1
InChIKeyBHXHASIYZPOVGR-LBPRGKRZSA-N
MW371.39 g/mol
LogP3.16
Rot. Bonds5

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

(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7914962) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7914962
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc2c(COC(=O)c3[nH]c(C)c([C@H](C)O)c3C)cc(=O)oc2c1
InChIInChI=1S/C20H21NO6/c1-10-18(12(3)22)11(2)21-19(10)20(24)26-9-13-7-17(23)27-16-8-14(25-4)5-6-15(13)16/h5-8,12,21-22H,9H2,1-4H3/t12-/m0/s1
InChIKeyBHXHASIYZPOVGR-LBPRGKRZSA-N
XLogP3.16
TPSA101.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557792
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663347
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617757
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7914962) is (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc2c(COC(=O)c3[nH]c(C)c([C@H](C)O)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BHXHASIYZPOVGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21NO6/c1-10-18(12(3)22)11(2)21-19(10)20(24)26-9-13-7-17(23)27-16-8-14(25-4)5-6-15(13)16/h5-8,12,21-22H,9H2,1-4H3/t12-/m0/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7914962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).