N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

C29H23ClN4O8 — CID 5245244

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCOc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C29H23ClN4O8/c1-41-26-16-18(12-13-25(26)42-17-21-6-2-3-11-24(21)30)27(31-28(35)19-7-4-9-22(14-19)33(37)38)32-29(36)20-8-5-10-23(15-20)34(39)40/h2-16,27H,17H2,1H3,(H,31,35)(H,32,36)
InChIKeyMMVHPVIXRWVXFH-UHFFFAOYSA-N
MW590.98 g/mol
LogP5.60
Rot. Bonds11

About N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (PubChem CID 5245244) has the molecular formula C29H23ClN4O8 and a molecular weight of 590.98 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
PubChem CID5245244
Molecular FormulaC29H23ClN4O8
Molecular Weight590.98 g/mol
Exact Mass590.12
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCOc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C29H23ClN4O8/c1-41-26-16-18(12-13-25(26)42-17-21-6-2-3-11-24(21)30)27(31-28(35)19-7-4-9-22(14-19)33(37)38)32-29(36)20-8-5-10-23(15-20)34(39)40/h2-16,27H,17H2,1H3,(H,31,35)(H,32,36)
InChIKeyMMVHPVIXRWVXFH-UHFFFAOYSA-N
XLogP5.60
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[[3-methoxy-4-(2-methylpropoxy)phenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 5254511
N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 6872852
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
4-[(2-chlorophenyl)methoxy]-3-methoxy-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 25352738
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (CID 5245244) is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is COc1cc(C(NC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The InChIKey is MMVHPVIXRWVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O8/c1-41-26-16-18(12-13-25(26)42-17-21-6-2-3-11-24(21)30)27(31-28(35)19-7-4-9-22(14-19)33(37)38)32-29(36)20-8-5-10-23(15-20)34(39)40/h2-16,27H,17H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide has a molecular weight of 590.98 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 5245244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).