1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one

C27H30O3 — CID 59695954

IUPAC1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C#COCOc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-3-5-21-6-10-23(11-7-21)24-14-16-26(17-15-24)30-20-29-19-18-22-8-12-25(13-9-22)27(28)4-2/h4,8-9,12-17,21,23H,2-3,5-7,10-11,20H2,1H3
InChIKeyAJVYNELATQKHOY-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.49
Rot. Bonds8

About 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one

1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one (PubChem CID 59695954) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one
PubChem CID59695954
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C#COCOc2ccc(C3CCC(CCC)CC3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-3-5-21-6-10-23(11-7-21)24-14-16-26(17-15-24)30-20-29-19-18-22-8-12-25(13-9-22)27(28)4-2/h4,8-9,12-17,21,23H,2-3,5-7,10-11,20H2,1H3
InChIKeyAJVYNELATQKHOY-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
1-[4-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]prop-2-en-1-one
CID 59695799
1-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-en-1-one
CID 59695761
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
1-ethenyl-4-propylcyclohexane;1-[4-(4-fluorocyclohexyl)phenyl]prop-2-en-1-one
CID 91356549
[4-(4-propylcyclohexyl)phenyl] 4-[2-(2-oxobut-3-enoxy)ethoxy]benzoate
CID 134235754
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one (CID 59695954) is 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(C#COCOc2ccc(C3CCC(CCC)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one?
The InChIKey is AJVYNELATQKHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-3-5-21-6-10-23(11-7-21)24-14-16-26(17-15-24)30-20-29-19-18-22-8-12-25(13-9-22)27(28)4-2/h4,8-9,12-17,21,23H,2-3,5-7,10-11,20H2,1H3.
What are the key properties of 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one?
1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one has a molecular weight of 402.53 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(4-propylcyclohexyl)phenoxy]methoxy]ethynyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).