ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine

C31H46FNO — CID 143950504

IUPACethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
SMILESC=C(/C=C\C)c1cc(F)ccc1O[C@H]1c2ccccc2CCC1C.CC.CCCCC(N)CC
InChIInChI=1S/C22H23FO.C7H17N.C2H6/c1-4-7-15(2)20-14-18(23)12-13-21(20)24-22-16(3)10-11-17-8-5-6-9-19(17)22;1-3-5-6-7(8)4-2;1-2/h4-9,12-14,16,22H,2,10-11H2,1,3H3;7H,3-6,8H2,1-2H3;1-2H3/b7-4-;;/t16?,22-;;/m1../s1
InChIKeyFITIOZRZXLNPGA-KCVXPLBRSA-N
MW467.71 g/mol
LogP9.06
Rot. Bonds8

About ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine

ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine (PubChem CID 143950504) has the molecular formula C31H46FNO and a molecular weight of 467.71 g/mol. Its IUPAC name is ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine.

Molecular Properties

Compound Nameethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
PubChem CID143950504
Molecular FormulaC31H46FNO
Molecular Weight467.71 g/mol
Exact Mass467.36
IUPAC Nameethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
SMILESC=C(/C=C\C)c1cc(F)ccc1O[C@H]1c2ccccc2CCC1C.CC.CCCCC(N)CC
InChIInChI=1S/C22H23FO.C7H17N.C2H6/c1-4-7-15(2)20-14-18(23)12-13-21(20)24-22-16(3)10-11-17-8-5-6-9-19(17)22;1-3-5-6-7(8)4-2;1-2/h4-9,12-14,16,22H,2,10-11H2,1,3H3;7H,3-6,8H2,1-2H3;1-2H3/b7-4-;;/t16?,22-;;/m1../s1
InChIKeyFITIOZRZXLNPGA-KCVXPLBRSA-N
XLogP9.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.71
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine with MolForge

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Related Compounds

(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 143950505
N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
CID 143950852
(1R)-1-(4-ethynyl-2-fluorophenoxy)-2-methyl-2,3-dihydro-1H-indene-4,6-diol;heptan-3-amine
CID 143950414
1-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)butan-2-amine
CID 83985139
(2R)-1-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2,3-dihydro-1H-indene;hexan-3-amine
CID 143950943
1-ethyl-4-methylbenzene;heptan-3-amine;hept-6-en-3-one;2-methyl-1,2,3,4-tetrahydronaphthalene
CID 143950492
(1S,2S)-2-methyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 157427807
1-(2,3-dihydro-1H-inden-1-yl)undecan-1-amine
CID 65403955
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170
1-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propan-1-amine
CID 83985125
3,4-diethylpyrrolidine;(2R)-1-(4-fluoro-2-methylphenoxy)-2-methyl-2,3-dihydro-1H-indene
CID 143951013

Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine?
The IUPAC name of ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine (CID 143950504) is ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine.
What is the SMILES notation for ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine?
The canonical SMILES for ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine is C=C(/C=C\C)c1cc(F)ccc1O[C@H]1c2ccccc2CCC1C.CC.CCCCC(N)CC.
What is the InChIKey of ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine?
The InChIKey is FITIOZRZXLNPGA-KCVXPLBRSA-N. The full InChI is InChI=1S/C22H23FO.C7H17N.C2H6/c1-4-7-15(2)20-14-18(23)12-13-21(20)24-22-16(3)10-11-17-8-5-6-9-19(17)22;1-3-5-6-7(8)4-2;1-2/h4-9,12-14,16,22H,2,10-11H2,1,3H3;7H,3-6,8H2,1-2H3;1-2H3/b7-4-;;/t16?,22-;;/m1../s1.
What are the key properties of ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine?
ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine has a molecular weight of 467.71 g/mol, XLogP of 9.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine is sourced from PubChem (CID 143950504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).