ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide

C81H86IN7O10 — CID 158258495

IUPACethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide
SMILESCC.CC.CC.CC.CC.COC(=O)c1ccccc1-c1cccnc1.COC(=O)c1ccccc1I.O=C(NOCc1ccccc1)c1ccccc1-c1cccnc1.O=c1c2ccccc2c2cccnc2n1O.O=c1c2ccccc2c2cccnc2n1OCc1ccccc1
InChIInChI=1S/C19H14N2O2.C19H16N2O2.C13H11NO2.C12H8N2O2.C8H7IO2.5C2H6/c22-19-17-10-5-4-9-15(17)16-11-6-12-20-18(16)21(19)23-13-14-7-2-1-3-8-14;22-19(21-23-14-15-7-2-1-3-8-15)18-11-5-4-10-17(18)16-9-6-12-20-13-16;1-16-13(15)12-7-3-2-6-11(12)10-5-4-8-14-9-10;15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14(12)16;1-11-8(10)6-4-2-3-5-7(6)9;5*1-2/h1-12H,13H2;1-13H,14H2,(H,21,22);2-9H,1H3;1-7,16H;2-5H,1H3;5*1-2H3
InChIKeyGHOSRKLTKQUICO-UHFFFAOYSA-N
MW1444.52 g/mol
LogP18.32
Rot. Bonds11

About ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide

ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide (PubChem CID 158258495) has the molecular formula C81H86IN7O10 and a molecular weight of 1444.52 g/mol. Its IUPAC name is ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide.

Molecular Properties

Compound Nameethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide
PubChem CID158258495
Molecular FormulaC81H86IN7O10
Molecular Weight1444.52 g/mol
Exact Mass1443.55
IUPAC Nameethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide
SMILESCC.CC.CC.CC.CC.COC(=O)c1ccccc1-c1cccnc1.COC(=O)c1ccccc1I.O=C(NOCc1ccccc1)c1ccccc1-c1cccnc1.O=c1c2ccccc2c2cccnc2n1O.O=c1c2ccccc2c2cccnc2n1OCc1ccccc1
InChIInChI=1S/C19H14N2O2.C19H16N2O2.C13H11NO2.C12H8N2O2.C8H7IO2.5C2H6/c22-19-17-10-5-4-9-15(17)16-11-6-12-20-18(16)21(19)23-13-14-7-2-1-3-8-14;22-19(21-23-14-15-7-2-1-3-8-15)18-11-5-4-10-17(18)16-9-6-12-20-13-16;1-16-13(15)12-7-3-2-6-11(12)10-5-4-8-14-9-10;15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14(12)16;1-11-8(10)6-4-2-3-5-7(6)9;5*1-2/h1-12H,13H2;1-13H,14H2,(H,21,22);2-9H,1H3;1-7,16H;2-5H,1H3;5*1-2H3
InChIKeyGHOSRKLTKQUICO-UHFFFAOYSA-N
XLogP18.32
TPSA215.95 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.52
LogP ≤ 518.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide?
The IUPAC name of ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide (CID 158258495) is ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide.
What is the SMILES notation for ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide?
The canonical SMILES for ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide is CC.CC.CC.CC.CC.COC(=O)c1ccccc1-c1cccnc1.COC(=O)c1ccccc1I.O=C(NOCc1ccccc1)c1ccccc1-c1cccnc1.O=c1c2ccccc2c2cccnc2n1O.O=c1c2ccccc2c2cccnc2n1OCc1ccccc1.
What is the InChIKey of ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide?
The InChIKey is GHOSRKLTKQUICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C19H16N2O2.C13H11NO2.C12H8N2O2.C8H7IO2.5C2H6/c22-19-17-10-5-4-9-15(17)16-11-6-12-20-18(16)21(19)23-13-14-7-2-1-3-8-14;22-19(21-23-14-15-7-2-1-3-8-15)18-11-5-4-10-17(18)16-9-6-12-20-13-16;1-16-13(15)12-7-3-2-6-11(12)10-5-4-8-14-9-10;15-12-10-5-2-1-4-8(10)9-6-3-7-13-11(9)14(12)16;1-11-8(10)6-4-2-3-5-7(6)9;5*1-2/h1-12H,13H2;1-13H,14H2,(H,21,22);2-9H,1H3;1-7,16H;2-5H,1H3;5*1-2H3.
What are the key properties of ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide?
ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide has a molecular weight of 1444.52 g/mol, XLogP of 18.32, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-hydroxybenzo[c][1,8]naphthyridin-6-one;methyl 2-iodobenzoate;methyl 2-pyridin-3-ylbenzoate;5-phenylmethoxybenzo[c][1,8]naphthyridin-6-one;N-phenylmethoxy-2-pyridin-3-ylbenzamide is sourced from PubChem (CID 158258495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).