methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate

C21H22N2O6 — CID 170495022

IUPACmethyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N2O6/c1-15-18(20(24)28-2)12-17(13-19(15)23(26)27)10-6-7-11-22-21(25)29-14-16-8-4-3-5-9-16/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,25)
InChIKeyMJCWHVDCIOECIT-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.02
Rot. Bonds8

About methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate

methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate (PubChem CID 170495022) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
PubChem CID170495022
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=CCCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C21H22N2O6/c1-15-18(20(24)28-2)12-17(13-19(15)23(26)27)10-6-7-11-22-21(25)29-14-16-8-4-3-5-9-16/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,25)
InChIKeyMJCWHVDCIOECIT-UHFFFAOYSA-N
XLogP4.02
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494653
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate?
The IUPAC name of methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate (CID 170495022) is methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate.
What is the SMILES notation for methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate?
The canonical SMILES for methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate is COC(=O)c1cc(C=CCCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate?
The InChIKey is MJCWHVDCIOECIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-15-18(20(24)28-2)12-17(13-19(15)23(26)27)10-6-7-11-22-21(25)29-14-16-8-4-3-5-9-16/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate?
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate is sourced from PubChem (CID 170495022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).