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

C22H28F2O — CID 139864071

IUPAC1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
SMILESCCCCCC1CCC(c2cc3ccc(OC)cc3c(F)c2F)CC1
InChIInChI=1S/C22H28F2O/c1-3-4-5-6-15-7-9-16(10-8-15)19-13-17-11-12-18(25-2)14-20(17)22(24)21(19)23/h11-16H,3-10H2,1-2H3
InChIKeyPKRKQUCBDYYYBI-UHFFFAOYSA-N
MW346.46 g/mol
LogP6.98
Rot. Bonds6

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

1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene (PubChem CID 139864071) has the molecular formula C22H28F2O and a molecular weight of 346.46 g/mol. Its IUPAC name is 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene.

Molecular Properties

Compound Name1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
PubChem CID139864071
Molecular FormulaC22H28F2O
Molecular Weight346.46 g/mol
Exact Mass346.21
IUPAC Name1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
SMILESCCCCCC1CCC(c2cc3ccc(OC)cc3c(F)c2F)CC1
InChIInChI=1S/C22H28F2O/c1-3-4-5-6-15-7-9-16(10-8-15)19-13-17-11-12-18(25-2)14-20(17)22(24)21(19)23/h11-16H,3-10H2,1-2H3
InChIKeyPKRKQUCBDYYYBI-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 56.98
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-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
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-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
CID 139863384
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
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
1-fluoro-2-(4-pentylcyclohexyl)-6-prop-2-enoxynaphthalene
CID 139862915
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-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene?
The IUPAC name of 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene (CID 139864071) is 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene.
What is the SMILES notation for 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene?
The canonical SMILES for 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene is CCCCCC1CCC(c2cc3ccc(OC)cc3c(F)c2F)CC1.
What is the InChIKey of 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene?
The InChIKey is PKRKQUCBDYYYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O/c1-3-4-5-6-15-7-9-16(10-8-15)19-13-17-11-12-18(25-2)14-20(17)22(24)21(19)23/h11-16H,3-10H2,1-2H3.
What are the key properties of 1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene?
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene has a molecular weight of 346.46 g/mol, XLogP of 6.98, 6 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-pentylcyclohexyl)naphthalene is sourced from PubChem (CID 139864071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).