(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol

C33H42FNO3 — CID 90291838

IUPAC(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol
SMILESC=C1/C=C\C(O)=C/CCCC(c2ccc(O)cc2CCc2ccc(OCCN3CCCCCC3)c(F)c2)C1
InChIInChI=1S/C33H42FNO3/c1-25-10-14-29(36)9-5-4-8-27(22-25)31-16-15-30(37)24-28(31)13-11-26-12-17-33(32(34)23-26)38-21-20-35-18-6-2-3-7-19-35/h9-10,12,14-17,23-24,27,36-37H,1-8,11,13,18-22H2/b14-10-,29-9+
InChIKeyDFUDIAJDESKQNH-VKBATEIUSA-N
MW519.70 g/mol
LogP7.78
Rot. Bonds8

About (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol

(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol (PubChem CID 90291838) has the molecular formula C33H42FNO3 and a molecular weight of 519.70 g/mol. Its IUPAC name is (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol.

Molecular Properties

Compound Name(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol
PubChem CID90291838
Molecular FormulaC33H42FNO3
Molecular Weight519.70 g/mol
Exact Mass519.31
IUPAC Name(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol
SMILESC=C1/C=C\C(O)=C/CCCC(c2ccc(O)cc2CCc2ccc(OCCN3CCCCCC3)c(F)c2)C1
InChIInChI=1S/C33H42FNO3/c1-25-10-14-29(36)9-5-4-8-27(22-25)31-16-15-30(37)24-28(31)13-11-26-12-17-33(32(34)23-26)38-21-20-35-18-6-2-3-7-19-35/h9-10,12,14-17,23-24,27,36-37H,1-8,11,13,18-22H2/b14-10-,29-9+
InChIKeyDFUDIAJDESKQNH-VKBATEIUSA-N
XLogP7.78
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4-hydroxyphenyl]-1,2,5,6,7,8-hexahydronaphthalen-2-ol
CID 163708164
6-[2-[1-[4-[2-(azocan-1-yl)ethoxy]-3-fluorophenyl]propan-2-ylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 66626313
(6R)-6-[2-[ethyl-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 58023087
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 107687146
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propan-2-ylaniline
CID 66627004
1-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 107692963
5-hydroxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 89110267
N-ethyl-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3-methoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
CID 142915269
[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-phenylmethanol
CID 23553272
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-ol
CID 39358873

Frequently Asked Questions

What is the IUPAC name of (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol?
The IUPAC name of (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol (CID 90291838) is (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol.
What is the SMILES notation for (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol?
The canonical SMILES for (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol is C=C1/C=C\C(O)=C/CCCC(c2ccc(O)cc2CCc2ccc(OCCN3CCCCCC3)c(F)c2)C1.
What is the InChIKey of (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol?
The InChIKey is DFUDIAJDESKQNH-VKBATEIUSA-N. The full InChI is InChI=1S/C33H42FNO3/c1-25-10-14-29(36)9-5-4-8-27(22-25)31-16-15-30(37)24-28(31)13-11-26-12-17-33(32(34)23-26)38-21-20-35-18-6-2-3-7-19-35/h9-10,12,14-17,23-24,27,36-37H,1-8,11,13,18-22H2/b14-10-,29-9+.
What are the key properties of (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol?
(1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol has a molecular weight of 519.70 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,9Z)-6-[2-[2-[4-[2-(azepan-1-yl)ethoxy]-3-fluorophenyl]ethyl]-4-hydroxyphenyl]-8-methylidenecyclodeca-1,9-dien-1-ol is sourced from PubChem (CID 90291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).