methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate

C29H36BrNO6 — CID 153350412

IUPACmethyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate
SMILESCC/C(O)=C(\C=C(/CC)Oc1ccc(Br)cc1CC(=O)OC)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36BrNO6/c1-7-23(36-26-13-12-22(30)15-21(26)16-27(33)35-6)17-24(25(32)8-2)20-11-9-10-19(14-20)18-31-28(34)37-29(3,4)5/h9-15,17,32H,7-8,16,18H2,1-6H3,(H,31,34)/b23-17+,25-24-
InChIKeyRMVAWRBJXIAVHZ-OSXBJUMJSA-N
MW574.51 g/mol
LogP7.24
Rot. Bonds10

About methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate

methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate (PubChem CID 153350412) has the molecular formula C29H36BrNO6 and a molecular weight of 574.51 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate
PubChem CID153350412
Molecular FormulaC29H36BrNO6
Molecular Weight574.51 g/mol
Exact Mass573.17
IUPAC Namemethyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate
SMILESCC/C(O)=C(\C=C(/CC)Oc1ccc(Br)cc1CC(=O)OC)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36BrNO6/c1-7-23(36-26-13-12-22(30)15-21(26)16-27(33)35-6)17-24(25(32)8-2)20-11-9-10-19(14-20)18-31-28(34)37-29(3,4)5/h9-15,17,32H,7-8,16,18H2,1-6H3,(H,31,34)/b23-17+,25-24-
InChIKeyRMVAWRBJXIAVHZ-OSXBJUMJSA-N
XLogP7.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[[3-[(2Z,4Z)-2-hydroxy-6-prop-1-en-2-yloxyhepta-2,4-dien-3-yl]phenyl]methyl]carbamate
CID 166942965
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate (CID 153350412) is methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate is CC/C(O)=C(\C=C(/CC)Oc1ccc(Br)cc1CC(=O)OC)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate?
The InChIKey is RMVAWRBJXIAVHZ-OSXBJUMJSA-N. The full InChI is InChI=1S/C29H36BrNO6/c1-7-23(36-26-13-12-22(30)15-21(26)16-27(33)35-6)17-24(25(32)8-2)20-11-9-10-19(14-20)18-31-28(34)37-29(3,4)5/h9-15,17,32H,7-8,16,18H2,1-6H3,(H,31,34)/b23-17+,25-24-.
What are the key properties of methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate?
methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate has a molecular weight of 574.51 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate is sourced from PubChem (CID 153350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).