(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one

C18H16N2O5 — CID 101426399

IUPAC(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one
SMILESCOc1ccccc1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C18H16N2O5/c1-24-15-5-3-2-4-14(15)19-18(16-10-11-17(21)25-16)12-6-8-13(9-7-12)20(22)23/h2-11,16,18-19H,1H3/t16-,18+/m1/s1
InChIKeyNGIVLJLQPNWTGP-AEFFLSMTSA-N
MW340.34 g/mol
LogP3.24
Rot. Bonds6

About (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one

(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one (PubChem CID 101426399) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one
PubChem CID101426399
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one
SMILESCOc1ccccc1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C18H16N2O5/c1-24-15-5-3-2-4-14(15)19-18(16-10-11-17(21)25-16)12-6-8-13(9-7-12)20(22)23/h2-11,16,18-19H,1H3/t16-,18+/m1/s1
InChIKeyNGIVLJLQPNWTGP-AEFFLSMTSA-N
XLogP3.24
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-(4-nitrophenyl)prop-2-enamide;oxalic acid
CID 44350843
2-methoxy-5-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 775272
4-(Anilinomethyl)-3-nitrochromen-2-one
CID 777199
(E)-N-(2-ethoxyphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 889985
N-(2-Methoxyphenyl)-3-(3-nitrophenyl)acrylamide
CID 792621
3-Nitrobenzyl 4-[(2-methoxyphenyl)amino]-4-oxobutanoate
CID 1310312
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2347781
N-benzyl-2-(2-nitrophenoxy)ethanamine oxalate
CID 2935371
ethyl O-methyl-N-{4-[(4-methylphenyl)amino]-4-oxobutanoyl}-3-nitrotyrosinate
CID 3111560
3-(4-Nitro-phenyl)-N-(2-o-tolyloxy-ethyl)-acrylamide
CID 5762113
Benzyl-(2-methoxy-5-nitro-phenyl)-amine
CID 12004717
Dibenz(b,e)(1,4)oxazepine, 5,11-dihydro-5-(2-(dimethylamino)ethyl)-, maleate
CID 6433739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one (CID 101426399) is (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one is COc1ccccc1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one?
The InChIKey is NGIVLJLQPNWTGP-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-15-5-3-2-4-14(15)19-18(16-10-11-17(21)25-16)12-6-8-13(9-7-12)20(22)23/h2-11,16,18-19H,1H3/t16-,18+/m1/s1.
What are the key properties of (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one?
(2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one has a molecular weight of 340.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(2-methoxyanilino)-(4-nitrophenyl)methyl]-2H-furan-5-one is sourced from PubChem (CID 101426399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).