[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H21ClF2N2O7 — CID 24557411

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H21ClF2N2O7/c1-11(2)18(25-19(27)13-6-4-5-7-14(13)22)20(28)32-10-12-8-16(31-3)17(33-21(23)24)9-15(12)26(29)30/h4-9,11,18,21H,10H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyTZGVSKHDDDEEJM-SFHVURJKSA-N
MW486.86 g/mol
LogP4.36
Rot. Bonds10

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 24557411) has the molecular formula C21H21ClF2N2O7 and a molecular weight of 486.86 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID24557411
Molecular FormulaC21H21ClF2N2O7
Molecular Weight486.86 g/mol
Exact Mass486.10
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H21ClF2N2O7/c1-11(2)18(25-19(27)13-6-4-5-7-14(13)22)20(28)32-10-12-8-16(31-3)17(33-21(23)24)9-15(12)26(29)30/h4-9,11,18,21H,10H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyTZGVSKHDDDEEJM-SFHVURJKSA-N
XLogP4.36
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 46547937
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926831
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55459171

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 24557411) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is COc1cc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is TZGVSKHDDDEEJM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClF2N2O7/c1-11(2)18(25-19(27)13-6-4-5-7-14(13)22)20(28)32-10-12-8-16(31-3)17(33-21(23)24)9-15(12)26(29)30/h4-9,11,18,21H,10H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 486.86 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24557411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).