methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate

C24H21ClN2O7 — CID 41048335

IUPACmethyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccccc1
InChIInChI=1S/C24H21ClN2O7/c1-32-22-12-16(8-10-21(22)34-20-11-9-17(25)13-19(20)27(30)31)24(29)26-18(14-23(28)33-2)15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyZHDRAJVJAVDJMO-GOSISDBHSA-N
MW484.89 g/mol
LogP5.08
Rot. Bonds9

About methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate

methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 41048335) has the molecular formula C24H21ClN2O7 and a molecular weight of 484.89 g/mol. Its IUPAC name is methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
PubChem CID41048335
Molecular FormulaC24H21ClN2O7
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Namemethyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccccc1
InChIInChI=1S/C24H21ClN2O7/c1-32-22-12-16(8-10-21(22)34-20-11-9-17(25)13-19(20)27(30)31)24(29)26-18(14-23(28)33-2)15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyZHDRAJVJAVDJMO-GOSISDBHSA-N
XLogP5.08
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 55.08
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-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
CID 55474791
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate (CID 41048335) is methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is ZHDRAJVJAVDJMO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21ClN2O7/c1-32-22-12-16(8-10-21(22)34-20-11-9-17(25)13-19(20)27(30)31)24(29)26-18(14-23(28)33-2)15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,26,29)/t18-/m1/s1.
What are the key properties of methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate?
methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 484.89 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 41048335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).