azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene

C31H31FO — CID 70268042

IUPACazulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene
SMILESCOc1ccc2c(c1)CC1(C)Cc3cc(F)ccc3C1CC2C.c1ccc2cccc-2cc1
InChIInChI=1S/C21H23FO.C10H8/c1-13-8-20-19-6-4-16(22)9-14(19)11-21(20,2)12-15-10-17(23-3)5-7-18(13)15;1-2-5-9-7-4-8-10(9)6-3-1/h4-7,9-10,13,20H,8,11-12H2,1-3H3;1-8H
InChIKeyVKYQEJAMOUYKAP-UHFFFAOYSA-N
MW438.59 g/mol
LogP8.02
Rot. Bonds1

About azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene

azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene (PubChem CID 70268042) has the molecular formula C31H31FO and a molecular weight of 438.59 g/mol. Its IUPAC name is azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Nameazulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene
PubChem CID70268042
Molecular FormulaC31H31FO
Molecular Weight438.59 g/mol
Exact Mass438.24
IUPAC Nameazulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene
SMILESCOc1ccc2c(c1)CC1(C)Cc3cc(F)ccc3C1CC2C.c1ccc2cccc-2cc1
InChIInChI=1S/C21H23FO.C10H8/c1-13-8-20-19-6-4-16(22)9-14(19)11-21(20,2)12-15-10-17(23-3)5-7-18(13)15;1-2-5-9-7-4-8-10(9)6-3-1/h4-7,9-10,13,20H,8,11-12H2,1-3H3;1-8H
InChIKeyVKYQEJAMOUYKAP-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene?
The IUPAC name of azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene (CID 70268042) is azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene.
What is the SMILES notation for azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene?
The canonical SMILES for azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene is COc1ccc2c(c1)CC1(C)Cc3cc(F)ccc3C1CC2C.c1ccc2cccc-2cc1.
What is the InChIKey of azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene?
The InChIKey is VKYQEJAMOUYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO.C10H8/c1-13-8-20-19-6-4-16(22)9-14(19)11-21(20,2)12-15-10-17(23-3)5-7-18(13)15;1-2-5-9-7-4-8-10(9)6-3-1/h4-7,9-10,13,20H,8,11-12H2,1-3H3;1-8H.
What are the key properties of azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene?
azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene has a molecular weight of 438.59 g/mol, XLogP of 8.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azulene;15-fluoro-5-methoxy-1,9-dimethyltetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene is sourced from PubChem (CID 70268042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).