N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide

C29H25ClN2O6 — CID 70032104

IUPACN-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1CCOc1cccc2c3c(oc12)CCCC3)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H25ClN2O6/c30-23-13-12-19(16-24(23)32(35)36)25(33)17-31-29(34)20-7-2-1-6-18(20)14-15-37-27-11-5-9-22-21-8-3-4-10-26(21)38-28(22)27/h1-2,5-7,9,11-13,16H,3-4,8,10,14-15,17H2,(H,31,34)
InChIKeyLQPXCEASESKCPP-UHFFFAOYSA-N
MW532.98 g/mol
LogP6.11
Rot. Bonds9

About N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide

N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide (PubChem CID 70032104) has the molecular formula C29H25ClN2O6 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide
PubChem CID70032104
Molecular FormulaC29H25ClN2O6
Molecular Weight532.98 g/mol
Exact Mass532.14
IUPAC NameN-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1CCOc1cccc2c3c(oc12)CCCC3)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H25ClN2O6/c30-23-13-12-19(16-24(23)32(35)36)25(33)17-31-29(34)20-7-2-1-6-18(20)14-15-37-27-11-5-9-22-21-8-3-4-10-26(21)38-28(22)27/h1-2,5-7,9,11-13,16H,3-4,8,10,14-15,17H2,(H,31,34)
InChIKeyLQPXCEASESKCPP-UHFFFAOYSA-N
XLogP6.11
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide?
The IUPAC name of N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide (CID 70032104) is N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide.
What is the SMILES notation for N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide?
The canonical SMILES for N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide is O=C(CNC(=O)c1ccccc1CCOc1cccc2c3c(oc12)CCCC3)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide?
The InChIKey is LQPXCEASESKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O6/c30-23-13-12-19(16-24(23)32(35)36)25(33)17-31-29(34)20-7-2-1-6-18(20)14-15-37-27-11-5-9-22-21-8-3-4-10-26(21)38-28(22)27/h1-2,5-7,9,11-13,16H,3-4,8,10,14-15,17H2,(H,31,34).
What are the key properties of N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide?
N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide has a molecular weight of 532.98 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-nitrophenyl)-2-oxoethyl]-2-[2-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)ethyl]benzamide is sourced from PubChem (CID 70032104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).