2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one

C25H26INO5 — CID 11706611

IUPAC2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one
SMILESCOc1cc2c(cc1OC)c1ccn(CCCCI)c(=O)c1c1cc(OC)c(OC)cc21
InChIInChI=1S/C25H26INO5/c1-29-20-11-16-15-7-10-27(9-6-5-8-26)25(28)24(15)19-14-23(32-4)22(31-3)13-18(19)17(16)12-21(20)30-2/h7,10-14H,5-6,8-9H2,1-4H3
InChIKeyHFSLJBSLCQVETA-UHFFFAOYSA-N
MW547.39 g/mol
LogP5.56
Rot. Bonds8

About 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one

2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one (PubChem CID 11706611) has the molecular formula C25H26INO5 and a molecular weight of 547.39 g/mol. Its IUPAC name is 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one.

Molecular Properties

Compound Name2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one
PubChem CID11706611
Molecular FormulaC25H26INO5
Molecular Weight547.39 g/mol
Exact Mass547.09
IUPAC Name2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one
SMILESCOc1cc2c(cc1OC)c1ccn(CCCCI)c(=O)c1c1cc(OC)c(OC)cc21
InChIInChI=1S/C25H26INO5/c1-29-20-11-16-15-7-10-27(9-6-5-8-26)25(28)24(15)19-14-23(32-4)22(31-3)13-18(19)17(16)12-21(20)30-2/h7,10-14H,5-6,8-9H2,1-4H3
InChIKeyHFSLJBSLCQVETA-UHFFFAOYSA-N
XLogP5.56
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one?
The IUPAC name of 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one (CID 11706611) is 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one.
What is the SMILES notation for 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one?
The canonical SMILES for 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one is COc1cc2c(cc1OC)c1ccn(CCCCI)c(=O)c1c1cc(OC)c(OC)cc21.
What is the InChIKey of 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one?
The InChIKey is HFSLJBSLCQVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26INO5/c1-29-20-11-16-15-7-10-27(9-6-5-8-26)25(28)24(15)19-14-23(32-4)22(31-3)13-18(19)17(16)12-21(20)30-2/h7,10-14H,5-6,8-9H2,1-4H3.
What are the key properties of 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one?
2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one has a molecular weight of 547.39 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodobutyl)-6,7,10,11-tetramethoxyphenanthro[9,10-c]pyridin-1-one is sourced from PubChem (CID 11706611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).