N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide

C24H17N3O6 — CID 19165231

IUPACN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
SMILESO=C(NC(c1ccccc1)c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O6/c28-21-11-10-15-6-4-5-9-20(15)22(21)23(16-7-2-1-3-8-16)25-24(29)17-12-18(26(30)31)14-19(13-17)27(32)33/h1-14,23,28H,(H,25,29)
InChIKeyYOCCJKWNRBLWOW-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.88
Rot. Bonds6

About N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide

N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide (PubChem CID 19165231) has the molecular formula C24H17N3O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
PubChem CID19165231
Molecular FormulaC24H17N3O6
Molecular Weight443.42 g/mol
Exact Mass443.11
IUPAC NameN-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
SMILESO=C(NC(c1ccccc1)c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O6/c28-21-11-10-15-6-4-5-9-20(15)22(21)23(16-7-2-1-3-8-16)25-24(29)17-12-18(26(30)31)14-19(13-17)27(32)33/h1-14,23,28H,(H,25,29)
InChIKeyYOCCJKWNRBLWOW-UHFFFAOYSA-N
XLogP4.88
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
CID 1335808
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-4-iodobenzamide
CID 19166399
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]benzamide
CID 139235353
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]pyridine-4-carboxamide
CID 134025883
N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
CID 2928533
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
N-[(R)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]furan-2-carboxamide
CID 721385
2,2,2-trifluoro-N-[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]acetamide
CID 721381
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-methoxybenzamide
CID 2787112
2-bromo-5-fluoro-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]benzamide
CID 55451553

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide (CID 19165231) is N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide is O=C(NC(c1ccccc1)c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide?
The InChIKey is YOCCJKWNRBLWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6/c28-21-11-10-15-6-4-5-9-20(15)22(21)23(16-7-2-1-3-8-16)25-24(29)17-12-18(26(30)31)14-19(13-17)27(32)33/h1-14,23,28H,(H,25,29).
What are the key properties of N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide?
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide has a molecular weight of 443.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19165231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).