N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide

C25H20N2O5 — CID 1335808

IUPACN-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C25H20N2O5/c1-32-20-7-4-6-18(15-20)25(29)26-24(17-9-12-19(13-10-17)27(30)31)23-21-8-3-2-5-16(21)11-14-22(23)28/h2-15,24,28H,1H3,(H,26,29)/t24-/m1/s1
InChIKeyMPALDTBORCFTCJ-XMMPIXPASA-N
MW428.44 g/mol
LogP4.98
Rot. Bonds6

About N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide

N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide (PubChem CID 1335808) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
PubChem CID1335808
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC NameN-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C25H20N2O5/c1-32-20-7-4-6-18(15-20)25(29)26-24(17-9-12-19(13-10-17)27(30)31)23-21-8-3-2-5-16(21)11-14-22(23)28/h2-15,24,28H,1H3,(H,26,29)/t24-/m1/s1
InChIKeyMPALDTBORCFTCJ-XMMPIXPASA-N
XLogP4.98
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
N-[(R)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-methoxybenzamide
CID 2281447
N-[(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-methoxybenzamide
CID 2897217
N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
N-[(2-hydroxynaphthalen-1-yl)-(4-phenylphenyl)methyl]benzamide
CID 139235353
N-[(4-bromophenyl)-phenylmethyl]-3-methoxybenzamide
CID 2952126
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]pyridine-4-carboxamide
CID 134025883

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide?
The IUPAC name of N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide (CID 1335808) is N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide?
The canonical SMILES for N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c(O)ccc3ccccc23)c1.
What is the InChIKey of N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide?
The InChIKey is MPALDTBORCFTCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20N2O5/c1-32-20-7-4-6-18(15-20)25(29)26-24(17-9-12-19(13-10-17)27(30)31)23-21-8-3-2-5-16(21)11-14-22(23)28/h2-15,24,28H,1H3,(H,26,29)/t24-/m1/s1.
What are the key properties of N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide?
N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide has a molecular weight of 428.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide is sourced from PubChem (CID 1335808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).