1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone

C23H21NO5 — CID 25015873

IUPAC1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
SMILESCOc1cc2cc(C(=O)c3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C23H21NO5/c1-26-19-9-13-8-17(23(25)18-6-5-7-24-18)16-12-22(29-4)21(28-3)11-15(16)14(13)10-20(19)27-2/h5-12,24H,1-4H3
InChIKeyJJANNNAPBVYZTE-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.59
Rot. Bonds6

About 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone

1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone (PubChem CID 25015873) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
PubChem CID25015873
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
SMILESCOc1cc2cc(C(=O)c3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C23H21NO5/c1-26-19-9-13-8-17(23(25)18-6-5-7-24-18)16-12-22(29-4)21(28-3)11-15(16)14(13)10-20(19)27-2/h5-12,24H,1-4H3
InChIKeyJJANNNAPBVYZTE-UHFFFAOYSA-N
XLogP4.59
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 97662
CID 97662
CID 96932
CID 96932
CID 122691
CID 122691
CID 72351
CID 72351
CID 342168
CID 342168
CID 9927763
CID 9927763
CID 14570105
CID 14570105
CID 14570107
CID 14570107
CID 14570109
CID 14570109
CID 14570112
CID 14570112
CID 17756417
CID 17756417
CID 17756522
CID 17756522

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone?
The IUPAC name of 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone (CID 25015873) is 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone?
The canonical SMILES for 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone is COc1cc2cc(C(=O)c3ccc[nH]3)c3cc(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone?
The InChIKey is JJANNNAPBVYZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-26-19-9-13-8-17(23(25)18-6-5-7-24-18)16-12-22(29-4)21(28-3)11-15(16)14(13)10-20(19)27-2/h5-12,24H,1-4H3.
What are the key properties of 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone?
1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone has a molecular weight of 391.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone is sourced from PubChem (CID 25015873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).