methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

C23H26O6 — CID 54403318

IUPACmethyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCCc1c(OCc2cc(C=CC(=O)OC)ccc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-5-6-19-21(11-9-18(15(2)24)23(19)26)29-14-17-13-16(7-10-20(17)27-3)8-12-22(25)28-4/h7-13,26H,5-6,14H2,1-4H3
InChIKeyVOYWWOWGYVUBPW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.32
Rot. Bonds9

About methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (PubChem CID 54403318) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
PubChem CID54403318
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Namemethyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCCc1c(OCc2cc(C=CC(=O)OC)ccc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26O6/c1-5-6-19-21(11-9-18(15(2)24)23(19)26)29-14-17-13-16(7-10-20(17)27-3)8-12-22(25)28-4/h7-13,26H,5-6,14H2,1-4H3
InChIKeyVOYWWOWGYVUBPW-UHFFFAOYSA-N
XLogP4.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033497
3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (CID 54403318) is methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is CCCc1c(OCc2cc(C=CC(=O)OC)ccc2OC)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is VOYWWOWGYVUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-5-6-19-21(11-9-18(15(2)24)23(19)26)29-14-17-13-16(7-10-20(17)27-3)8-12-22(25)28-4/h7-13,26H,5-6,14H2,1-4H3.
What are the key properties of methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 54403318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).