[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C21H21NO5 — CID 52948037

IUPAC[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-c2ccc[nH]2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO5/c1-24-14-7-8-15(17-6-5-9-22-17)16(12-14)20(23)13-10-18(25-2)21(27-4)19(11-13)26-3/h5-12,22H,1-4H3
InChIKeyVDWNKWKPOSVOMC-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.95
Rot. Bonds7

About [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 52948037) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID52948037
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc(-c2ccc[nH]2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO5/c1-24-14-7-8-15(17-6-5-9-22-17)16(12-14)20(23)13-10-18(25-2)21(27-4)19(11-13)26-3/h5-12,22H,1-4H3
InChIKeyVDWNKWKPOSVOMC-UHFFFAOYSA-N
XLogP3.95
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 52948037) is [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(-c2ccc[nH]2)c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is VDWNKWKPOSVOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-24-14-7-8-15(17-6-5-9-22-17)16(12-14)20(23)13-10-18(25-2)21(27-4)19(11-13)26-3/h5-12,22H,1-4H3.
What are the key properties of [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 367.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 52948037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).