1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

C27H34O3 — CID 69055040

IUPAC1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2cc(C)c(OC(C)C3CCCCC3)c(C)c2)cc(C)c1O
InChIInChI=1S/C27H34O3/c1-17-13-22(14-18(2)26(17)29)11-12-25(28)24-15-19(3)27(20(4)16-24)30-21(5)23-9-7-6-8-10-23/h11-16,21,23,29H,6-10H2,1-5H3
InChIKeyHPVGVUWLMWQHHU-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.87
Rot. Bonds6

About 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 69055040) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID69055040
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2cc(C)c(OC(C)C3CCCCC3)c(C)c2)cc(C)c1O
InChIInChI=1S/C27H34O3/c1-17-13-22(14-18(2)26(17)29)11-12-25(28)24-15-19(3)27(20(4)16-24)30-21(5)23-9-7-6-8-10-23/h11-16,21,23,29H,6-10H2,1-5H3
InChIKeyHPVGVUWLMWQHHU-UHFFFAOYSA-N
XLogP6.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 69055040) is 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(C=CC(=O)c2cc(C)c(OC(C)C3CCCCC3)c(C)c2)cc(C)c1O.
What is the InChIKey of 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is HPVGVUWLMWQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-17-13-22(14-18(2)26(17)29)11-12-25(28)24-15-19(3)27(20(4)16-24)30-21(5)23-9-7-6-8-10-23/h11-16,21,23,29H,6-10H2,1-5H3.
What are the key properties of 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 406.57 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclohexylethoxy)-3,5-dimethylphenyl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 69055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).