2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid

C18H17NO6 — CID 118919044

IUPAC2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)C(c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-11-8-9-13(10-14(11)19(23)24)15(12-6-4-3-5-7-12)16(17(20)21)18(22)25-2/h3-10,15-16H,1-2H3,(H,20,21)
InChIKeyRFLBCCAWLIIRLV-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.91
Rot. Bonds6

About 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid

2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid (PubChem CID 118919044) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
PubChem CID118919044
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid
SMILESCOC(=O)C(C(=O)O)C(c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-11-8-9-13(10-14(11)19(23)24)15(12-6-4-3-5-7-12)16(17(20)21)18(22)25-2/h3-10,15-16H,1-2H3,(H,20,21)
InChIKeyRFLBCCAWLIIRLV-UHFFFAOYSA-N
XLogP2.91
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid?
The IUPAC name of 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid (CID 118919044) is 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid is COC(=O)C(C(=O)O)C(c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid?
The InChIKey is RFLBCCAWLIIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11-8-9-13(10-14(11)19(23)24)15(12-6-4-3-5-7-12)16(17(20)21)18(22)25-2/h3-10,15-16H,1-2H3,(H,20,21).
What are the key properties of 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid?
2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-(4-methyl-3-nitrophenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 118919044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).