(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate

C32H40O4 — CID 91155097

IUPAC(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(C=CC(=O)Oc2ccc3cc(OCCCCC)ccc3c2)cc1
InChIInChI=1S/C32H40O4/c1-3-5-7-8-9-11-23-34-29-17-12-26(13-18-29)14-21-32(33)36-31-20-16-27-24-30(19-15-28(27)25-31)35-22-10-6-4-2/h12-21,24-25H,3-11,22-23H2,1-2H3
InChIKeyJEOWOXCYUFKGBT-UHFFFAOYSA-N
MW488.67 g/mol
LogP8.77
Rot. Bonds16

About (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate

(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 91155097) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
PubChem CID91155097
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(C=CC(=O)Oc2ccc3cc(OCCCCC)ccc3c2)cc1
InChIInChI=1S/C32H40O4/c1-3-5-7-8-9-11-23-34-29-17-12-26(13-18-29)14-21-32(33)36-31-20-16-27-24-30(19-15-28(27)25-31)35-22-10-6-4-2/h12-21,24-25H,3-11,22-23H2,1-2H3
InChIKeyJEOWOXCYUFKGBT-UHFFFAOYSA-N
XLogP8.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.77
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68524985
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198

Frequently Asked Questions

What is the IUPAC name of (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate (CID 91155097) is (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(C=CC(=O)Oc2ccc3cc(OCCCCC)ccc3c2)cc1.
What is the InChIKey of (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is JEOWOXCYUFKGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c1-3-5-7-8-9-11-23-34-29-17-12-26(13-18-29)14-21-32(33)36-31-20-16-27-24-30(19-15-28(27)25-31)35-22-10-6-4-2/h12-21,24-25H,3-11,22-23H2,1-2H3.
What are the key properties of (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate?
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 488.67 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).