methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate

C24H24N2O7 — CID 101363827

IUPACmethyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Nc1ccccc1OC)(c1ccc(OC)cc1)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O7/c1-31-19-14-10-17(11-15-19)24(23(28)33-3,25-20-6-4-5-7-21(20)32-2)22(27)16-8-12-18(13-9-16)26(29)30/h4-15,22,25,27H,1-3H3
InChIKeyVPAQALKMWSSNSJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.83
Rot. Bonds9

About methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate

methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate (PubChem CID 101363827) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate
PubChem CID101363827
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Namemethyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Nc1ccccc1OC)(c1ccc(OC)cc1)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O7/c1-31-19-14-10-17(11-15-19)24(23(28)33-3,25-20-6-4-5-7-21(20)32-2)22(27)16-8-12-18(13-9-16)26(29)30/h4-15,22,25,27H,1-3H3
InChIKeyVPAQALKMWSSNSJ-UHFFFAOYSA-N
XLogP3.83
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_C(1)', '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-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 102188855
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-[2-[hydroxy-(4-nitrophenyl)methyl]phenyl]-2-methoxybenzamide
CID 71595967
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
CID 3543721
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
CID 126188613
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 2632132
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate (CID 101363827) is methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate is COC(=O)C(Nc1ccccc1OC)(c1ccc(OC)cc1)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate?
The InChIKey is VPAQALKMWSSNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-31-19-14-10-17(11-15-19)24(23(28)33-3,25-20-6-4-5-7-21(20)32-2)22(27)16-8-12-18(13-9-16)26(29)30/h4-15,22,25,27H,1-3H3.
What are the key properties of methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate?
methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate has a molecular weight of 452.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(2-methoxyanilino)-2-(4-methoxyphenyl)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 101363827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).