2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate

C23H26N4O8 — CID 163717963

IUPAC2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/C(=O)OCCOc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O8/c1-23(2,3)35-22(30)26-17-7-5-4-6-16(17)25-20(28)10-11-21(29)34-13-12-33-19-9-8-15(24)14-18(19)27(31)32/h4-11,14H,12-13,24H2,1-3H3,(H,25,28)(H,26,30)/b11-10+
InChIKeyKOZWLJRTTVZVNH-ZHACJKMWSA-N
MW486.48 g/mol
LogP3.64
Rot. Bonds9

About 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate

2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate (PubChem CID 163717963) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate
PubChem CID163717963
Molecular FormulaC23H26N4O8
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/C(=O)OCCOc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26N4O8/c1-23(2,3)35-22(30)26-17-7-5-4-6-16(17)25-20(28)10-11-21(29)34-13-12-33-19-9-8-15(24)14-18(19)27(31)32/h4-11,14H,12-13,24H2,1-3H3,(H,25,28)(H,26,30)/b11-10+
InChIKeyKOZWLJRTTVZVNH-ZHACJKMWSA-N
XLogP3.64
TPSA172.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitronaphthalen-1-yl]ethyl acetate
CID 11394714
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate?
The IUPAC name of 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate (CID 163717963) is 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate?
The canonical SMILES for 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/C(=O)OCCOc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate?
The InChIKey is KOZWLJRTTVZVNH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H26N4O8/c1-23(2,3)35-22(30)26-17-7-5-4-6-16(17)25-20(28)10-11-21(29)34-13-12-33-19-9-8-15(24)14-18(19)27(31)32/h4-11,14H,12-13,24H2,1-3H3,(H,25,28)(H,26,30)/b11-10+.
What are the key properties of 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate?
2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate has a molecular weight of 486.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-nitrophenoxy)ethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 163717963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).