1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol

C22H26BrFO — CID 58995687

IUPAC1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1c(Br)cc2ccccc2c1F
InChIInChI=1S/C22H26BrFO/c1-3-6-15-9-11-16(12-10-15)14(2)22(25)20-19(23)13-17-7-4-5-8-18(17)21(20)24/h4-5,7-8,13,15-16,22,25H,2-3,6,9-12H2,1H3
InChIKeyMPSWSPBUMMGUPW-UHFFFAOYSA-N
MW405.35 g/mol
LogP6.94
Rot. Bonds5

About 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol

1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol (PubChem CID 58995687) has the molecular formula C22H26BrFO and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol.

Molecular Properties

Compound Name1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
PubChem CID58995687
Molecular FormulaC22H26BrFO
Molecular Weight405.35 g/mol
Exact Mass404.12
IUPAC Name1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol
SMILESC=C(C1CCC(CCC)CC1)C(O)c1c(Br)cc2ccccc2c1F
InChIInChI=1S/C22H26BrFO/c1-3-6-15-9-11-16(12-10-15)14(2)22(25)20-19(23)13-17-7-4-5-8-18(17)21(20)24/h4-5,7-8,13,15-16,22,25H,2-3,6,9-12H2,1H3
InChIKeyMPSWSPBUMMGUPW-UHFFFAOYSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The IUPAC name of 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol (CID 58995687) is 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol.
What is the SMILES notation for 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The canonical SMILES for 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol is C=C(C1CCC(CCC)CC1)C(O)c1c(Br)cc2ccccc2c1F.
What is the InChIKey of 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
The InChIKey is MPSWSPBUMMGUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFO/c1-3-6-15-9-11-16(12-10-15)14(2)22(25)20-19(23)13-17-7-4-5-8-18(17)21(20)24/h4-5,7-8,13,15-16,22,25H,2-3,6,9-12H2,1H3.
What are the key properties of 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol?
1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol has a molecular weight of 405.35 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-fluoronaphthalen-2-yl)-2-(4-propylcyclohexyl)prop-2-en-1-ol is sourced from PubChem (CID 58995687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).