1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one

C37H56O3 — CID 139681221

IUPAC1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cccc(OCCCC)c2)cc1
InChIInChI=1S/C37H56O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-39-35-27-24-33(25-28-35)26-29-37(38)34-22-21-23-36(32-34)40-30-6-4-2/h21-29,32H,3-20,30-31H2,1-2H3
InChIKeyDDOBYCJHKFIQSN-UHFFFAOYSA-N
MW548.85 g/mol
LogP11.40
Rot. Bonds25

About 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one

1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one (PubChem CID 139681221) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
PubChem CID139681221
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cccc(OCCCC)c2)cc1
InChIInChI=1S/C37H56O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-39-35-27-24-33(25-28-35)26-29-37(38)34-22-21-23-36(32-34)40-30-6-4-2/h21-29,32H,3-20,30-31H2,1-2H3
InChIKeyDDOBYCJHKFIQSN-UHFFFAOYSA-N
XLogP11.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
[3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl] (E)-3-(4-dodecoxyphenyl)prop-2-enoate
CID 132573515
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one (CID 139681221) is 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)c2cccc(OCCCC)c2)cc1.
What is the InChIKey of 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
The InChIKey is DDOBYCJHKFIQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-39-35-27-24-33(25-28-35)26-29-37(38)34-22-21-23-36(32-34)40-30-6-4-2/h21-29,32H,3-20,30-31H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one?
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one has a molecular weight of 548.85 g/mol, XLogP of 11.40, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139681221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).