ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate

C27H28N4O7 — CID 42708762

IUPACethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H28N4O7/c1-2-37-26(33)17-16-25(32)28-18-19-30(27(34)29-20-8-10-22(11-9-20)31(35)36)21-12-14-24(15-13-21)38-23-6-4-3-5-7-23/h3-15H,2,16-19H2,1H3,(H,28,32)(H,29,34)
InChIKeyDQZRUWAJRYWGGS-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.89
Rot. Bonds12

About ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate

ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate (PubChem CID 42708762) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
PubChem CID42708762
Molecular FormulaC27H28N4O7
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Nameethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H28N4O7/c1-2-37-26(33)17-16-25(32)28-18-19-30(27(34)29-20-8-10-22(11-9-20)31(35)36)21-12-14-24(15-13-21)38-23-6-4-3-5-7-23/h3-15H,2,16-19H2,1H3,(H,28,32)(H,29,34)
InChIKeyDQZRUWAJRYWGGS-UHFFFAOYSA-N
XLogP4.89
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
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-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
3-cyclopentyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]propanamide
CID 42725939
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
CID 42708263
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
CID 7201824
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
ethyl 4-oxo-4-[(4-phenoxyphenyl)carbamothioylamino]butanoate
CID 3270302
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate (CID 42708762) is ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate?
The InChIKey is DQZRUWAJRYWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-2-37-26(33)17-16-25(32)28-18-19-30(27(34)29-20-8-10-22(11-9-20)31(35)36)21-12-14-24(15-13-21)38-23-6-4-3-5-7-23/h3-15H,2,16-19H2,1H3,(H,28,32)(H,29,34).
What are the key properties of ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate?
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate has a molecular weight of 520.54 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 42708762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).