2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine

C30H38FNO — CID 139823030

IUPAC2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine
SMILESCCCC1CCC(c2ccc3c(C4(F)C=CC=CC4C4NC(C)(C)CO4)cccc3c2)CC1
InChIInChI=1S/C30H38FNO/c1-4-8-21-12-14-22(15-13-21)23-16-17-25-24(19-23)9-7-11-26(25)30(31)18-6-5-10-27(30)28-32-29(2,3)20-33-28/h5-7,9-11,16-19,21-22,27-28,32H,4,8,12-15,20H2,1-3H3
InChIKeyZCEWBXLQEDHIKG-UHFFFAOYSA-N
MW447.64 g/mol
LogP7.55
Rot. Bonds5

About 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine

2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine (PubChem CID 139823030) has the molecular formula C30H38FNO and a molecular weight of 447.64 g/mol. Its IUPAC name is 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine.

Molecular Properties

Compound Name2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine
PubChem CID139823030
Molecular FormulaC30H38FNO
Molecular Weight447.64 g/mol
Exact Mass447.29
IUPAC Name2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine
SMILESCCCC1CCC(c2ccc3c(C4(F)C=CC=CC4C4NC(C)(C)CO4)cccc3c2)CC1
InChIInChI=1S/C30H38FNO/c1-4-8-21-12-14-22(15-13-21)23-16-17-25-24(19-23)9-7-11-26(25)30(31)18-6-5-10-27(30)28-32-29(2,3)20-33-28/h5-7,9-11,16-19,21-22,27-28,32H,4,8,12-15,20H2,1-3H3
InChIKeyZCEWBXLQEDHIKG-UHFFFAOYSA-N
XLogP7.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine?
The IUPAC name of 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine (CID 139823030) is 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine.
What is the SMILES notation for 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine?
The canonical SMILES for 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine is CCCC1CCC(c2ccc3c(C4(F)C=CC=CC4C4NC(C)(C)CO4)cccc3c2)CC1.
What is the InChIKey of 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine?
The InChIKey is ZCEWBXLQEDHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO/c1-4-8-21-12-14-22(15-13-21)23-16-17-25-24(19-23)9-7-11-26(25)30(31)18-6-5-10-27(30)28-32-29(2,3)20-33-28/h5-7,9-11,16-19,21-22,27-28,32H,4,8,12-15,20H2,1-3H3.
What are the key properties of 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine?
2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine has a molecular weight of 447.64 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-6-[6-(4-propylcyclohexyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-4,4-dimethyl-1,3-oxazolidine is sourced from PubChem (CID 139823030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).