methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

C18H16N2O7 — CID 68703532

IUPACmethyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])c(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O7/c1-26-17(22)14(9-13-7-8-15(20(24)25)16(21)10-13)19-18(23)27-11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,23)
InChIKeyIFAUTRXRWYMZRJ-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.74
Rot. Bonds6

About methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate

methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (PubChem CID 68703532) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
PubChem CID68703532
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Namemethyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])c(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O7/c1-26-17(22)14(9-13-7-8-15(20(24)25)16(21)10-13)19-18(23)27-11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,23)
InChIKeyIFAUTRXRWYMZRJ-UHFFFAOYSA-N
XLogP2.74
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(6-phenyl-3-pyridinyl)prop-2-enoate
CID 154701023
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl (Z)-3-(4-methylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 86604643
benzyl N-[3-(4-hydroxy-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472087
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate
CID 86598196
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 44615989

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The IUPAC name of methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate (CID 68703532) is methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The canonical SMILES for methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is COC(=O)C(=Cc1ccc([N+](=O)[O-])c(O)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
The InChIKey is IFAUTRXRWYMZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-26-17(22)14(9-13-7-8-15(20(24)25)16(21)10-13)19-18(23)27-11-12-5-3-2-4-6-12/h2-10,21H,11H2,1H3,(H,19,23).
What are the key properties of methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate?
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate has a molecular weight of 372.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate is sourced from PubChem (CID 68703532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).