tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate

C22H25IN2O4 — CID 130285949

IUPACtert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate
SMILESCOc1ccc(N(C)C(=O)/C(=C/c2cccc(I)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25IN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-14H,1-5H3,(H,24,27)/b19-14-
InChIKeyWHXOGSBVBZCVAE-RGEXLXHISA-N
MW508.36 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate

tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate (PubChem CID 130285949) has the molecular formula C22H25IN2O4 and a molecular weight of 508.36 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate
PubChem CID130285949
Molecular FormulaC22H25IN2O4
Molecular Weight508.36 g/mol
Exact Mass508.09
IUPAC Nametert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate
SMILESCOc1ccc(N(C)C(=O)/C(=C/c2cccc(I)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25IN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-14H,1-5H3,(H,24,27)/b19-14-
InChIKeyWHXOGSBVBZCVAE-RGEXLXHISA-N
XLogP4.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate with MolForge

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Related Compounds

3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
tert-butyl N-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576936
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
tert-butyl (2E)-2-[(3-iodophenyl)methylidene]-3-oxobutanoate
CID 71605230
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
CID 167060738
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate (CID 130285949) is tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate is COc1ccc(N(C)C(=O)/C(=C/c2cccc(I)c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate?
The InChIKey is WHXOGSBVBZCVAE-RGEXLXHISA-N. The full InChI is InChI=1S/C22H25IN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-14H,1-5H3,(H,24,27)/b19-14-.
What are the key properties of tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate?
tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate has a molecular weight of 508.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1-(3-iodophenyl)-3-(4-methoxy-N-methylanilino)-3-oxoprop-1-en-2-yl]carbamate is sourced from PubChem (CID 130285949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).