3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate

C23H26O6 — CID 157202203

IUPAC3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
SMILESC=CC(=O)OCCC.COc1ccc(COc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4.C6H10O2/c1-20-15-7-4-14(5-8-15)12-21-16-9-2-13(3-10-16)6-11-17(18)19;1-3-5-8-6(7)4-2/h2-11H,12H2,1H3,(H,18,19);4H,2-3,5H2,1H3
InChIKeyAQXSFQKYIFYLJB-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.50
Rot. Bonds9

About 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate

3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate (PubChem CID 157202203) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
PubChem CID157202203
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate
SMILESC=CC(=O)OCCC.COc1ccc(COc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4.C6H10O2/c1-20-15-7-4-14(5-8-15)12-21-16-9-2-13(3-10-16)6-11-17(18)19;1-3-5-8-6(7)4-2/h2-11H,12H2,1H3,(H,18,19);4H,2-3,5H2,1H3
InChIKeyAQXSFQKYIFYLJB-UHFFFAOYSA-N
XLogP4.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)prop-2-enoic acid;propyl propanoate
CID 159554839
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate (CID 157202203) is 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate is C=CC(=O)OCCC.COc1ccc(COc2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate?
The InChIKey is AQXSFQKYIFYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4.C6H10O2/c1-20-15-7-4-14(5-8-15)12-21-16-9-2-13(3-10-16)6-11-17(18)19;1-3-5-8-6(7)4-2/h2-11H,12H2,1H3,(H,18,19);4H,2-3,5H2,1H3.
What are the key properties of 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate?
3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid;propyl prop-2-enoate is sourced from PubChem (CID 157202203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).