ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid

C38H52I2N2O10 — CID 157444600

IUPACethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.CCOC(=O)/C=C(\C)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28INO5.C18H24INO5/c1-6-25-18(23)13-15(2)14-22(19(24)27-20(3,4)5)11-12-26-17-9-7-16(21)8-10-17;1-13(11-16(21)22)12-20(17(23)25-18(2,3)4)9-10-24-15-7-5-14(19)6-8-15/h7-10,13H,6,11-12,14H2,1-5H3;5-8,11H,9-10,12H2,1-4H3,(H,21,22)/b15-13+;13-11+
InChIKeyBSBNREBDFSDXTB-PKHLUZABSA-N
MW950.65 g/mol
LogP8.35
Rot. Bonds15

About ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid

ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid (PubChem CID 157444600) has the molecular formula C38H52I2N2O10 and a molecular weight of 950.65 g/mol. Its IUPAC name is ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Nameethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
PubChem CID157444600
Molecular FormulaC38H52I2N2O10
Molecular Weight950.65 g/mol
Exact Mass950.17
IUPAC Nameethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.CCOC(=O)/C=C(\C)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28INO5.C18H24INO5/c1-6-25-18(23)13-15(2)14-22(19(24)27-20(3,4)5)11-12-26-17-9-7-16(21)8-10-17;1-13(11-16(21)22)12-20(17(23)25-18(2,3)4)9-10-24-15-7-5-14(19)6-8-15/h7-10,13H,6,11-12,14H2,1-5H3;5-8,11H,9-10,12H2,1-4H3,(H,21,22)/b15-13+;13-11+
InChIKeyBSBNREBDFSDXTB-PKHLUZABSA-N
XLogP8.35
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.65
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(E)-4-(dimethylamino)-2-methyl-4-oxobut-2-enyl]-N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 145199584
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 53474073
tert-butyl N-[(E)-4-[2-hydroxyethyl(methyl)amino]-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-N-(2-hydroxyethyl)-7-(4-iodophenoxy)-N-methylhept-2-enamide
CID 158357919
(Z)-but-2-ene;tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-ethylcarbamate;ethane;propane;propan-2-ol
CID 142830492
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
methyl (E)-4-[2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 134528510
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
[(E)-4-amino-4-oxobut-2-enyl]-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519244
(4-amino-4-oxobut-2-enyl)-[2-(4-iodophenoxy)ethyl]carbamic acid
CID 134519249
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
CID 101142383

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid?
The IUPAC name of ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid (CID 157444600) is ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid?
The canonical SMILES for ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.CCOC(=O)/C=C(\C)CN(CCOc1ccc(I)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid?
The InChIKey is BSBNREBDFSDXTB-PKHLUZABSA-N. The full InChI is InChI=1S/C20H28INO5.C18H24INO5/c1-6-25-18(23)13-15(2)14-22(19(24)27-20(3,4)5)11-12-26-17-9-7-16(21)8-10-17;1-13(11-16(21)22)12-20(17(23)25-18(2,3)4)9-10-24-15-7-5-14(19)6-8-15/h7-10,13H,6,11-12,14H2,1-5H3;5-8,11H,9-10,12H2,1-4H3,(H,21,22)/b15-13+;13-11+.
What are the key properties of ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid?
ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid has a molecular weight of 950.65 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 157444600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).