4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol

C30H25ClF2O3 — CID 67905375

IUPAC4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol
SMILESC=CC(O)c1ccc(F)c(Oc2ccccc2)c1.Fc1ccc(C=CCCl)cc1Oc1ccccc1
InChIInChI=1S/C15H12ClFO.C15H13FO2/c16-10-4-5-12-8-9-14(17)15(11-12)18-13-6-2-1-3-7-13;1-2-14(17)11-8-9-13(16)15(10-11)18-12-6-4-3-5-7-12/h1-9,11H,10H2;2-10,14,17H,1H2
InChIKeyVAJRMLIHPKXYGR-UHFFFAOYSA-N
MW506.98 g/mol
LogP8.71
Rot. Bonds8

About 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol

4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol (PubChem CID 67905375) has the molecular formula C30H25ClF2O3 and a molecular weight of 506.98 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol
PubChem CID67905375
Molecular FormulaC30H25ClF2O3
Molecular Weight506.98 g/mol
Exact Mass506.15
IUPAC Name4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol
SMILESC=CC(O)c1ccc(F)c(Oc2ccccc2)c1.Fc1ccc(C=CCCl)cc1Oc1ccccc1
InChIInChI=1S/C15H12ClFO.C15H13FO2/c16-10-4-5-12-8-9-14(17)15(11-12)18-13-6-2-1-3-7-13;1-2-14(17)11-8-9-13(16)15(10-11)18-12-6-4-3-5-7-12/h1-9,11H,10H2;2-10,14,17H,1H2
InChIKeyVAJRMLIHPKXYGR-UHFFFAOYSA-N
XLogP8.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol?
The IUPAC name of 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol (CID 67905375) is 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol is C=CC(O)c1ccc(F)c(Oc2ccccc2)c1.Fc1ccc(C=CCCl)cc1Oc1ccccc1.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol?
The InChIKey is VAJRMLIHPKXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO.C15H13FO2/c16-10-4-5-12-8-9-14(17)15(11-12)18-13-6-2-1-3-7-13;1-2-14(17)11-8-9-13(16)15(10-11)18-12-6-4-3-5-7-12/h1-9,11H,10H2;2-10,14,17H,1H2.
What are the key properties of 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol?
4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol has a molecular weight of 506.98 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-1-fluoro-2-phenoxybenzene;1-(4-fluoro-3-phenoxyphenyl)prop-2-en-1-ol is sourced from PubChem (CID 67905375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).