tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate

C20H22IN3O6 — CID 90102638

IUPACtert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate
SMILESCOc1cc(/C=C/c2c(I)ccnc2OC)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22IN3O6/c1-20(2,3)30-19(25)23-15-11-16(24(26)27)12(10-17(15)28-4)6-7-13-14(21)8-9-22-18(13)29-5/h6-11H,1-5H3,(H,23,25)/b7-6+
InChIKeyXPNXDEPEDVEOKY-VOTSOKGWSA-N
MW527.32 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate

tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate (PubChem CID 90102638) has the molecular formula C20H22IN3O6 and a molecular weight of 527.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate
PubChem CID90102638
Molecular FormulaC20H22IN3O6
Molecular Weight527.32 g/mol
Exact Mass527.06
IUPAC Nametert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate
SMILESCOc1cc(/C=C/c2c(I)ccnc2OC)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22IN3O6/c1-20(2,3)30-19(25)23-15-11-16(24(26)27)12(10-17(15)28-4)6-7-13-14(21)8-9-22-18(13)29-5/h6-11H,1-5H3,(H,23,25)/b7-6+
InChIKeyXPNXDEPEDVEOKY-VOTSOKGWSA-N
XLogP5.13
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.32
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
4-iodo-2-methoxy-3-[2-(2-nitrophenyl)ethenyl]pyridine;2-(4-iodo-2-methoxy-3-pyridinyl)-1H-indole
CID 69186262
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
CID 175113640
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate (CID 90102638) is tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate is COc1cc(/C=C/c2c(I)ccnc2OC)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate?
The InChIKey is XPNXDEPEDVEOKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22IN3O6/c1-20(2,3)30-19(25)23-15-11-16(24(26)27)12(10-17(15)28-4)6-7-13-14(21)8-9-22-18(13)29-5/h6-11H,1-5H3,(H,23,25)/b7-6+.
What are the key properties of tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate?
tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate has a molecular weight of 527.32 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-2-(4-iodo-2-methoxy-3-pyridinyl)ethenyl]-2-methoxy-5-nitrophenyl]carbamate is sourced from PubChem (CID 90102638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).