methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate

C29H28O5 — CID 57242978

IUPACmethyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1C(C=Cc1cccc(C)c1OCc1ccccc1)OC(C)=O
InChIInChI=1S/C29H28O5/c1-21-10-9-14-25(29(21)33-20-23-11-5-4-6-12-23)16-18-27(34-22(2)30)26-15-8-7-13-24(26)17-19-28(31)32-3/h4-19,27H,20H2,1-3H3
InChIKeyAJYYAVHWVXEUID-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.08
Rot. Bonds9

About methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate

methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate (PubChem CID 57242978) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
PubChem CID57242978
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Namemethyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1C(C=Cc1cccc(C)c1OCc1ccccc1)OC(C)=O
InChIInChI=1S/C29H28O5/c1-21-10-9-14-25(29(21)33-20-23-11-5-4-6-12-23)16-18-27(34-22(2)30)26-15-8-7-13-24(26)17-19-28(31)32-3/h4-19,27H,20H2,1-3H3
InChIKeyAJYYAVHWVXEUID-UHFFFAOYSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[(E)-1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 22008976
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid
CID 67621689
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
methyl (E,4S,5S,6R)-4-acetyloxy-6-(2,3-dimethoxyphenyl)-5-methyl-6-phenylmethoxyhex-2-enoate
CID 10366066
(3-methyl-2-phenylmethoxyphenyl)-phenylmethanol
CID 171366218
(2-methyl-6-phenylmethoxyphenyl) acetate
CID 67719682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate (CID 57242978) is methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1C(C=Cc1cccc(C)c1OCc1ccccc1)OC(C)=O.
What is the InChIKey of methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate?
The InChIKey is AJYYAVHWVXEUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-21-10-9-14-25(29(21)33-20-23-11-5-4-6-12-23)16-18-27(34-22(2)30)26-15-8-7-13-24(26)17-19-28(31)32-3/h4-19,27H,20H2,1-3H3.
What are the key properties of methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate?
methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 57242978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).