methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate

C20H26O3 — CID 174930250

IUPACmethyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C(C)C2CC2)c(O)c(C(C)C2CC2)c1
InChIInChI=1S/C20H26O3/c1-12(15-5-6-15)17-10-14(4-9-19(21)23-3)11-18(20(17)22)13(2)16-7-8-16/h4,9-13,15-16,22H,5-8H2,1-3H3
InChIKeyURZRJMPOJHMVOI-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.61
Rot. Bonds6

About methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate

methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate (PubChem CID 174930250) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
PubChem CID174930250
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C(C)C2CC2)c(O)c(C(C)C2CC2)c1
InChIInChI=1S/C20H26O3/c1-12(15-5-6-15)17-10-14(4-9-19(21)23-3)11-18(20(17)22)13(2)16-7-8-16/h4,9-13,15-16,22H,5-8H2,1-3H3
InChIKeyURZRJMPOJHMVOI-UHFFFAOYSA-N
XLogP4.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
3-(1-cyclopropylethyl)-4-hydroxy-5-propan-2-ylbenzaldehyde
CID 174929207
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylbenzene-1,4-diol
CID 130324899
methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
CID 101449926
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
CID 70427358
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 88844437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate (CID 174930250) is methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate is COC(=O)C=Cc1cc(C(C)C2CC2)c(O)c(C(C)C2CC2)c1.
What is the InChIKey of methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?
The InChIKey is URZRJMPOJHMVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(15-5-6-15)17-10-14(4-9-19(21)23-3)11-18(20(17)22)13(2)16-7-8-16/h4,9-13,15-16,22H,5-8H2,1-3H3.
What are the key properties of methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate?
methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 174930250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).