hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate

C24H30O4 — CID 90727035

IUPAChexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(-c2ccc(OC)cc2)c(OCC)c1
InChIInChI=1S/C24H30O4/c1-4-6-7-8-17-28-24(25)16-10-19-9-15-22(23(18-19)27-5-2)20-11-13-21(26-3)14-12-20/h9-16,18H,4-8,17H2,1-3H3
InChIKeyMRGWKUMJZJJQPR-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.90
Rot. Bonds11

About hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate

hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate (PubChem CID 90727035) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namehexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate
PubChem CID90727035
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namehexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCCOC(=O)C=Cc1ccc(-c2ccc(OC)cc2)c(OCC)c1
InChIInChI=1S/C24H30O4/c1-4-6-7-8-17-28-24(25)16-10-19-9-15-22(23(18-19)27-5-2)20-11-13-21(26-3)14-12-20/h9-16,18H,4-8,17H2,1-3H3
InChIKeyMRGWKUMJZJJQPR-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987086
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate (CID 90727035) is hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate is CCCCCCOC(=O)C=Cc1ccc(-c2ccc(OC)cc2)c(OCC)c1.
What is the InChIKey of hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is MRGWKUMJZJJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-6-7-8-17-28-24(25)16-10-19-9-15-22(23(18-19)27-5-2)20-11-13-21(26-3)14-12-20/h9-16,18H,4-8,17H2,1-3H3.
What are the key properties of hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate?
hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 382.50 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 90727035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).