methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate

C22H22O6 — CID 15040466

IUPACmethyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(-c2cccc(C(O)C(=C)C(=O)OC)c2)c1
InChIInChI=1S/C22H22O6/c1-13(21(25)27-3)19(23)17-9-5-7-15(11-17)16-8-6-10-18(12-16)20(24)14(2)22(26)28-4/h5-12,19-20,23-24H,1-2H2,3-4H3
InChIKeyZNMYDHLDVWNINU-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.88
Rot. Bonds7

About methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate

methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate (PubChem CID 15040466) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
PubChem CID15040466
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cccc(-c2cccc(C(O)C(=C)C(=O)OC)c2)c1
InChIInChI=1S/C22H22O6/c1-13(21(25)27-3)19(23)17-9-5-7-15(11-17)16-8-6-10-18(12-16)20(24)14(2)22(26)28-4/h5-12,19-20,23-24H,1-2H2,3-4H3
InChIKeyZNMYDHLDVWNINU-UHFFFAOYSA-N
XLogP2.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 154662033
CID 154662033
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]prop-2-enoate
CID 11207139
methyl 2-[(S)-hydroxy(pyridin-4-yl)methyl]prop-2-enoate
CID 42547621
methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate
CID 132563470
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
CID 165388399
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate (CID 15040466) is methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cccc(-c2cccc(C(O)C(=C)C(=O)OC)c2)c1.
What is the InChIKey of methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate?
The InChIKey is ZNMYDHLDVWNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13(21(25)27-3)19(23)17-9-5-7-15(11-17)16-8-6-10-18(12-16)20(24)14(2)22(26)28-4/h5-12,19-20,23-24H,1-2H2,3-4H3.
What are the key properties of methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate?
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate has a molecular weight of 382.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate is sourced from PubChem (CID 15040466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).