11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline

C30H31NO2 — CID 177413411

IUPAC11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline
SMILESCCCCCCCCOc1ccc(-c2nc3ccccc3c3c2-c2ccccc2CO3)cc1
InChIInChI=1S/C30H31NO2/c1-2-3-4-5-6-11-20-32-24-18-16-22(17-19-24)29-28-25-13-8-7-12-23(25)21-33-30(28)26-14-9-10-15-27(26)31-29/h7-10,12-19H,2-6,11,20-21H2,1H3
InChIKeyOORBIDFRPXRHPM-UHFFFAOYSA-N
MW437.58 g/mol
LogP8.20
Rot. Bonds9

About 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline

11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline (PubChem CID 177413411) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline.

Molecular Properties

Compound Name11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline
PubChem CID177413411
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline
SMILESCCCCCCCCOc1ccc(-c2nc3ccccc3c3c2-c2ccccc2CO3)cc1
InChIInChI=1S/C30H31NO2/c1-2-3-4-5-6-11-20-32-24-18-16-22(17-19-24)29-28-25-13-8-7-12-23(25)21-33-30(28)26-14-9-10-15-27(26)31-29/h7-10,12-19H,2-6,11,20-21H2,1H3
InChIKeyOORBIDFRPXRHPM-UHFFFAOYSA-N
XLogP8.20
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 58.20
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

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1-pentoxy-4-phenylbenzene
CID 7021155
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene
CID 102442793
dodecoxybenzene;ethene;hydrate
CID 174804981
ethene;nonoxybenzene;sulfane
CID 174919596
1-ethenyl-2-(4-tetradecoxyphenyl)benzene
CID 102407772

Frequently Asked Questions

What is the IUPAC name of 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline?
The IUPAC name of 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline (CID 177413411) is 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline.
What is the SMILES notation for 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline?
The canonical SMILES for 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline is CCCCCCCCOc1ccc(-c2nc3ccccc3c3c2-c2ccccc2CO3)cc1.
What is the InChIKey of 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline?
The InChIKey is OORBIDFRPXRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-2-3-4-5-6-11-20-32-24-18-16-22(17-19-24)29-28-25-13-8-7-12-23(25)21-33-30(28)26-14-9-10-15-27(26)31-29/h7-10,12-19H,2-6,11,20-21H2,1H3.
What are the key properties of 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline?
11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline has a molecular weight of 437.58 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-octoxyphenyl)-6H-isochromeno[4,3-c]quinoline is sourced from PubChem (CID 177413411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).