2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene

C49H62O3 — CID 144561183

IUPAC2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene
SMILESCC(CC(C)c1ccc2ccccc2c1)OC1CCCCC1.CCCCC(C)CCOCCOc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C28H34O2.C21H28O/c1-3-4-12-23(2)19-20-29-21-22-30-28-26(24-13-7-5-8-14-24)17-11-18-27(28)25-15-9-6-10-16-25;1-16(14-17(2)22-21-10-4-3-5-11-21)19-13-12-18-8-6-7-9-20(18)15-19/h5-11,13-18,23H,3-4,12,19-22H2,1-2H3;6-9,12-13,15-17,21H,3-5,10-11,14H2,1-2H3
InChIKeyJDYYFXNBBITRDU-UHFFFAOYSA-N
MW699.03 g/mol
LogP13.70
Rot. Bonds17

About 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene

2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene (PubChem CID 144561183) has the molecular formula C49H62O3 and a molecular weight of 699.03 g/mol. Its IUPAC name is 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene.

Molecular Properties

Compound Name2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene
PubChem CID144561183
Molecular FormulaC49H62O3
Molecular Weight699.03 g/mol
Exact Mass698.47
IUPAC Name2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene
SMILESCC(CC(C)c1ccc2ccccc2c1)OC1CCCCC1.CCCCC(C)CCOCCOc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C28H34O2.C21H28O/c1-3-4-12-23(2)19-20-29-21-22-30-28-26(24-13-7-5-8-14-24)17-11-18-27(28)25-15-9-6-10-16-25;1-16(14-17(2)22-21-10-4-3-5-11-21)19-13-12-18-8-6-7-9-20(18)15-19/h5-11,13-18,23H,3-4,12,19-22H2,1-2H3;6-9,12-13,15-17,21H,3-5,10-11,14H2,1-2H3
InChIKeyJDYYFXNBBITRDU-UHFFFAOYSA-N
XLogP13.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.03
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butoxypropan-2-yl)naphthalene
CID 91801948
4-(3-methyloctoxy)-6-naphthalen-1-yl-3-phenylquinoline
CID 143661155
2-(4-ethoxypentan-2-yl)naphthalene
CID 129253076
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene
CID 126552361
1-(4-anthracen-1-yl-3-phenylphenoxy)tetradecan-2-ol
CID 150324405
N-(1-naphthalen-2-ylethyl)-3-propoxypropan-1-amine
CID 82941427
2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
CID 89251301
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
(1R)-1-naphthalen-2-ylpentan-1-amine
CID 171201313
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene?
The IUPAC name of 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene (CID 144561183) is 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene.
What is the SMILES notation for 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene?
The canonical SMILES for 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene is CC(CC(C)c1ccc2ccccc2c1)OC1CCCCC1.CCCCC(C)CCOCCOc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene?
The InChIKey is JDYYFXNBBITRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2.C21H28O/c1-3-4-12-23(2)19-20-29-21-22-30-28-26(24-13-7-5-8-14-24)17-11-18-27(28)25-15-9-6-10-16-25;1-16(14-17(2)22-21-10-4-3-5-11-21)19-13-12-18-8-6-7-9-20(18)15-19/h5-11,13-18,23H,3-4,12,19-22H2,1-2H3;6-9,12-13,15-17,21H,3-5,10-11,14H2,1-2H3.
What are the key properties of 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene?
2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene has a molecular weight of 699.03 g/mol, XLogP of 13.70, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyloxypentan-2-yl)naphthalene;2-[2-(3-methylheptoxy)ethoxy]-1,3-diphenylbenzene is sourced from PubChem (CID 144561183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).