1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene

C28H38F2O — CID 139863125

IUPAC1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C28H38F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-17-23-15-16-24(31-2)18-26(23)28(30)27(25)29/h15-22H,3-14H2,1-2H3
InChIKeyBLNBHDXMKPQUST-UHFFFAOYSA-N
MW428.61 g/mol
LogP8.79
Rot. Bonds7

About 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene

1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene (PubChem CID 139863125) has the molecular formula C28H38F2O and a molecular weight of 428.61 g/mol. Its IUPAC name is 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
PubChem CID139863125
Molecular FormulaC28H38F2O
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C28H38F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-17-23-15-16-24(31-2)18-26(23)28(30)27(25)29/h15-22H,3-14H2,1-2H3
InChIKeyBLNBHDXMKPQUST-UHFFFAOYSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863036
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
CID 139863384
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
7-but-2-enoxy-1,2-difluoro-3-(4-propylcyclohexyl)naphthalene
CID 139861294
1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
CID 137402862
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The IUPAC name of 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene (CID 139863125) is 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The canonical SMILES for 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene is CCCCCC1CCC(C2CCC(c3cc4ccc(OC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
The InChIKey is BLNBHDXMKPQUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25-17-23-15-16-24(31-2)18-26(23)28(30)27(25)29/h15-22H,3-14H2,1-2H3.
What are the key properties of 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene?
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene has a molecular weight of 428.61 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene is sourced from PubChem (CID 139863125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).