N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide

C61H46Cl2N4O7 — CID 157258055

IUPACN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide
SMILESCOc1ccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c2ccccc12.O=C(COc1ccccc1)NC(c1cc(Cl)c2cccnc2c1O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C32H23ClN2O3.C29H23ClN2O4/c33-28-18-27(32(37)31-25(28)15-8-16-34-31)30(35-29(36)19-38-21-10-2-1-3-11-21)26-17-20-9-4-5-12-22(20)23-13-6-7-14-24(23)26;1-35-25-14-13-21(19-10-5-6-11-20(19)25)27(32-26(33)17-36-18-8-3-2-4-9-18)23-16-24(30)22-12-7-15-31-28(22)29(23)34/h1-18,30,37H,19H2,(H,35,36);2-16,27,34H,17H2,1H3,(H,32,33)
InChIKeyAXCWBDNIIGLJAJ-UHFFFAOYSA-N
MW1017.97 g/mol
LogP13.23
Rot. Bonds13

About N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide

N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide (PubChem CID 157258055) has the molecular formula C61H46Cl2N4O7 and a molecular weight of 1017.97 g/mol. Its IUPAC name is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide
PubChem CID157258055
Molecular FormulaC61H46Cl2N4O7
Molecular Weight1017.97 g/mol
Exact Mass1016.27
IUPAC NameN-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide
SMILESCOc1ccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c2ccccc12.O=C(COc1ccccc1)NC(c1cc(Cl)c2cccnc2c1O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C32H23ClN2O3.C29H23ClN2O4/c33-28-18-27(32(37)31-25(28)15-8-16-34-31)30(35-29(36)19-38-21-10-2-1-3-11-21)26-17-20-9-4-5-12-22(20)23-13-6-7-14-24(23)26;1-35-25-14-13-21(19-10-5-6-11-20(19)25)27(32-26(33)17-36-18-8-3-2-4-9-18)23-16-24(30)22-12-7-15-31-28(22)29(23)34/h1-18,30,37H,19H2,(H,35,36);2-16,27,34H,17H2,1H3,(H,32,33)
InChIKeyAXCWBDNIIGLJAJ-UHFFFAOYSA-N
XLogP13.23
TPSA152.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.97
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide?
The IUPAC name of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide (CID 157258055) is N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide?
The canonical SMILES for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide is COc1ccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)c2ccccc12.O=C(COc1ccccc1)NC(c1cc(Cl)c2cccnc2c1O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide?
The InChIKey is AXCWBDNIIGLJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O3.C29H23ClN2O4/c33-28-18-27(32(37)31-25(28)15-8-16-34-31)30(35-29(36)19-38-21-10-2-1-3-11-21)26-17-20-9-4-5-12-22(20)23-13-6-7-14-24(23)26;1-35-25-14-13-21(19-10-5-6-11-20(19)25)27(32-26(33)17-36-18-8-3-2-4-9-18)23-16-24(30)22-12-7-15-31-28(22)29(23)34/h1-18,30,37H,19H2,(H,35,36);2-16,27,34H,17H2,1H3,(H,32,33).
What are the key properties of N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide?
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide has a molecular weight of 1017.97 g/mol, XLogP of 13.23, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methoxynaphthalen-1-yl)methyl]-2-phenoxyacetamide;N-[(5-chloro-8-hydroxyquinolin-7-yl)-phenanthren-9-ylmethyl]-2-phenoxyacetamide is sourced from PubChem (CID 157258055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).