methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate

C28H39NO5 — CID 90800659

IUPACmethoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
SMILESC=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1.COCc1ccccc1
InChIInChI=1S/C20H29NO4.C8H10O/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6;1-9-7-8-5-3-2-4-6-8/h7-12,22H,1,13-14H2,2-6H3,(H,21,23);2-6H,7H2,1H3
InChIKeyXEINETRAQBQZSC-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.42
Rot. Bonds10

About methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate

methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate (PubChem CID 90800659) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namemethoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
PubChem CID90800659
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Namemethoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
SMILESC=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1.COCc1ccccc1
InChIInChI=1S/C20H29NO4.C8H10O/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6;1-9-7-8-5-3-2-4-6-8/h7-12,22H,1,13-14H2,2-6H3,(H,21,23);2-6H,7H2,1H3
InChIKeyXEINETRAQBQZSC-UHFFFAOYSA-N
XLogP4.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
CID 59887350
2-methyl-2-phenylmethoxypent-4-en-1-ol
CID 14683661
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methoxymethylbenzene;methyl acetate
CID 54330728
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
formaldehyde;methoxymethylbenzene;tungsten
CID 173357343

Frequently Asked Questions

What is the IUPAC name of methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The IUPAC name of methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate (CID 90800659) is methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate.
What is the SMILES notation for methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The canonical SMILES for methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate is C=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1.COCc1ccccc1.
What is the InChIKey of methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The InChIKey is XEINETRAQBQZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C8H10O/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6;1-9-7-8-5-3-2-4-6-8/h7-12,22H,1,13-14H2,2-6H3,(H,21,23);2-6H,7H2,1H3.
What are the key properties of methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate has a molecular weight of 469.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 90800659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).