N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide

C23H21N3O5 — CID 102375695

IUPACN-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
SMILESCC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O5/c1-2-14-7-9-16-10-8-15-5-3-4-6-20(15)21(16)22(14)24-23(27)17-11-18(25(28)29)13-19(12-17)26(30)31/h3-6,8,10-14,22H,2,7,9H2,1H3,(H,24,27)/t14-,22-/m0/s1
InChIKeyJPMCXPIGIYYOKM-FPTDNZKUSA-N
MW419.44 g/mol
LogP5.10
Rot. Bonds5

About N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide

N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide (PubChem CID 102375695) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
PubChem CID102375695
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide
SMILESCC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O5/c1-2-14-7-9-16-10-8-15-5-3-4-6-20(15)21(16)22(14)24-23(27)17-11-18(25(28)29)13-19(12-17)26(30)31/h3-6,8,10-14,22H,2,7,9H2,1H3,(H,24,27)/t14-,22-/m0/s1
InChIKeyJPMCXPIGIYYOKM-FPTDNZKUSA-N
XLogP5.10
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide (CID 102375695) is N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide is CC[C@H]1CCc2ccc3ccccc3c2[C@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
The InChIKey is JPMCXPIGIYYOKM-FPTDNZKUSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-14-7-9-16-10-8-15-5-3-4-6-20(15)21(16)22(14)24-23(27)17-11-18(25(28)29)13-19(12-17)26(30)31/h3-6,8,10-14,22H,2,7,9H2,1H3,(H,24,27)/t14-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide?
N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-ethyl-1,2,3,4-tetrahydrophenanthren-4-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 102375695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).