methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate

C22H25NO5 — CID 139940086

IUPACmethyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(COc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-18-9-11-19(12-10-18)27-15-17-7-5-6-16(14-17)8-13-20(24)26-4/h5-14H,15H2,1-4H3,(H,23,25)/b13-8+
InChIKeyKOBWKDLVMZHYRC-MDWZMJQESA-N
MW383.44 g/mol
LogP4.80
Rot. Bonds6

About methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate (PubChem CID 139940086) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate
PubChem CID139940086
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(COc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-18-9-11-19(12-10-18)27-15-17-7-5-6-16(14-17)8-13-20(24)26-4/h5-14H,15H2,1-4H3,(H,23,25)/b13-8+
InChIKeyKOBWKDLVMZHYRC-MDWZMJQESA-N
XLogP4.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[3-(3-hydroxypropyl)phenyl]methoxy]phenyl]carbamate
CID 139940090
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
tert-butyl N-[3-[(3-formyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 165145128
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
methyl (E)-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685549

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate (CID 139940086) is methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(COc2ccc(NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate?
The InChIKey is KOBWKDLVMZHYRC-MDWZMJQESA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)28-21(25)23-18-9-11-19(12-10-18)27-15-17-7-5-6-16(14-17)8-13-20(24)26-4/h5-14H,15H2,1-4H3,(H,23,25)/b13-8+.
What are the key properties of methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 139940086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).