methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate

C24H25FN2O8 — CID 176807989

IUPACmethyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1cc(F)cc([N+](=O)[O-])c1/C=C/C(=O)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25FN2O8/c1-24(2,3)35-23(30)26(14-15-6-8-17(33-4)9-7-15)21(28)11-10-18-19(22(29)34-5)12-16(25)13-20(18)27(31)32/h6-13H,14H2,1-5H3/b11-10+
InChIKeyYNPAKPCRLROCMF-ZHACJKMWSA-N
MW488.47 g/mol
LogP4.51
Rot. Bonds7

About methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate

methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate (PubChem CID 176807989) has the molecular formula C24H25FN2O8 and a molecular weight of 488.47 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate
PubChem CID176807989
Molecular FormulaC24H25FN2O8
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Namemethyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1cc(F)cc([N+](=O)[O-])c1/C=C/C(=O)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H25FN2O8/c1-24(2,3)35-23(30)26(14-15-6-8-17(33-4)9-7-15)21(28)11-10-18-19(22(29)34-5)12-16(25)13-20(18)27(31)32/h6-13H,14H2,1-5H3/b11-10+
InChIKeyYNPAKPCRLROCMF-ZHACJKMWSA-N
XLogP4.51
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate
CID 132557558
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 171437460
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
tert-butyl N-[(4-methoxyphenyl)methyl-[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 160959785
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 152921373
methyl 5-fluoro-2-[2-[[2-(6-methoxy-3-nitro-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(trifluoromethoxy)anilino]-4-(trifluoromethyl)benzoate
CID 170437836

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate?
The IUPAC name of methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate (CID 176807989) is methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate?
The canonical SMILES for methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate is COC(=O)c1cc(F)cc([N+](=O)[O-])c1/C=C/C(=O)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate?
The InChIKey is YNPAKPCRLROCMF-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H25FN2O8/c1-24(2,3)35-23(30)26(14-15-6-8-17(33-4)9-7-15)21(28)11-10-18-19(22(29)34-5)12-16(25)13-20(18)27(31)32/h6-13H,14H2,1-5H3/b11-10+.
What are the key properties of methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate?
methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate has a molecular weight of 488.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate is sourced from PubChem (CID 176807989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).