[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate

C27H22N2O6 — CID 126179278

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O6/c30-26(28-25-7-3-5-20-4-1-2-6-24(20)25)16-17-27(31)34-18-19-8-12-22(13-9-19)35-23-14-10-21(11-15-23)29(32)33/h1-15H,16-18H2,(H,28,30)
InChIKeyKGAHDMPCLBIWAY-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.00
Rot. Bonds9

About [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate

[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate (PubChem CID 126179278) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
PubChem CID126179278
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O6/c30-26(28-25-7-3-5-20-4-1-2-6-24(20)25)16-17-27(31)34-18-19-8-12-22(13-9-19)35-23-14-10-21(11-15-23)29(32)33/h1-15H,16-18H2,(H,28,30)
InChIKeyKGAHDMPCLBIWAY-UHFFFAOYSA-N
XLogP6.00
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.00
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

[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
N-naphthalen-1-yl-3-(4-nitrophenoxy)propanamide
CID 38741242
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate (CID 126179278) is [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate is O=C(CCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Nc1cccc2ccccc12.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The InChIKey is KGAHDMPCLBIWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c30-26(28-25-7-3-5-20-4-1-2-6-24(20)25)16-17-27(31)34-18-19-8-12-22(13-9-19)35-23-14-10-21(11-15-23)29(32)33/h1-15H,16-18H2,(H,28,30).
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate has a molecular weight of 470.48 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate is sourced from PubChem (CID 126179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).