7-methoxyquinoline;1,2,3,4-tetrahydrochrysene

C28H25NO — CID 174377891

IUPAC7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
SMILESCOc1ccc2cccnc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H9NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12-9-5-4-8-3-2-6-11-10(8)7-9/h1,3,5,7,9-12H,2,4,6,8H2;2-7H,1H3
InChIKeyZRYXCOKVDKGUBF-UHFFFAOYSA-N
MW391.51 g/mol
LogP7.12
Rot. Bonds1

About 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene

7-methoxyquinoline;1,2,3,4-tetrahydrochrysene (PubChem CID 174377891) has the molecular formula C28H25NO and a molecular weight of 391.51 g/mol. Its IUPAC name is 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
PubChem CID174377891
Molecular FormulaC28H25NO
Molecular Weight391.51 g/mol
Exact Mass391.19
IUPAC Name7-methoxyquinoline;1,2,3,4-tetrahydrochrysene
SMILESCOc1ccc2cccnc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H9NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12-9-5-4-8-3-2-6-11-10(8)7-9/h1,3,5,7,9-12H,2,4,6,8H2;2-7H,1H3
InChIKeyZRYXCOKVDKGUBF-UHFFFAOYSA-N
XLogP7.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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benzene;1,2,3,4-tetrahydrochrysene
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benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
quinoline;1,2,3,4-tetrahydrochrysen-6-ol
CID 175313844
4,5-dihydro-1,3-oxazol-2-amine;quinoline;1,2,3,4-tetrahydrochrysene
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1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
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Frequently Asked Questions

What is the IUPAC name of 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene (CID 174377891) is 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene is COc1ccc2cccnc2c1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene?
The InChIKey is ZRYXCOKVDKGUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C10H9NO/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-12-9-5-4-8-3-2-6-11-10(8)7-9/h1,3,5,7,9-12H,2,4,6,8H2;2-7H,1H3.
What are the key properties of 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene?
7-methoxyquinoline;1,2,3,4-tetrahydrochrysene has a molecular weight of 391.51 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxyquinoline;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174377891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).