(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol

C35H40F2N2O3 — CID 70807248

IUPAC(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol
SMILESCCc1cnn(-c2ccc(F)cc2)c1/C=C(\C)CCCC(CC)[C@@H](O)c1ccc(F)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C35H40F2N2O3/c1-5-26(35(40)28-12-19-32(37)34(21-28)42-23-25-10-17-31(41-4)18-11-25)9-7-8-24(3)20-33-27(6-2)22-38-39(33)30-15-13-29(36)14-16-30/h10-22,26,35,40H,5-9,23H2,1-4H3/b24-20+/t26?,35-/m1/s1
InChIKeyZGKIAFDUOLALIV-YIKNVJTLSA-N
MW574.71 g/mol
LogP8.63
Rot. Bonds14

About (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol

(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol (PubChem CID 70807248) has the molecular formula C35H40F2N2O3 and a molecular weight of 574.71 g/mol. Its IUPAC name is (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol.

Molecular Properties

Compound Name(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol
PubChem CID70807248
Molecular FormulaC35H40F2N2O3
Molecular Weight574.71 g/mol
Exact Mass574.30
IUPAC Name(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol
SMILESCCc1cnn(-c2ccc(F)cc2)c1/C=C(\C)CCCC(CC)[C@@H](O)c1ccc(F)c(OCc2ccc(OC)cc2)c1
InChIInChI=1S/C35H40F2N2O3/c1-5-26(35(40)28-12-19-32(37)34(21-28)42-23-25-10-17-31(41-4)18-11-25)9-7-8-24(3)20-33-27(6-2)22-38-39(33)30-15-13-29(36)14-16-30/h10-22,26,35,40H,5-9,23H2,1-4H3/b24-20+/t26?,35-/m1/s1
InChIKeyZGKIAFDUOLALIV-YIKNVJTLSA-N
XLogP8.63
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-methoxyphenyl)ethan-1-ol
CID 10002931
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](4-fluoro-3-methoxyphenyl)methanol
CID 10478173
3-[(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](hydroxy)methyl]phenol
CID 11177172
(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](3,4-difluoro-5-methoxyphenyl)methanol
CID 11305564
4-[(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl](hydroxy)methyl]phenol
CID 11463839
[4-(4-Methoxyphenyl)-1-phenylpyrazol-3-yl]methanol
CID 2512462
4-{[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-hydroxy-methyl}-phenol
CID 44395017
(R)-[(4aR,5S)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3,4-difluoro-5-methoxyphenyl)methanol
CID 142819626
[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 977051
1-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1-propanol
CID 16190220
3-{[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-hydroxy-methyl}-phenol
CID 44394920

Frequently Asked Questions

What is the IUPAC name of (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol?
The IUPAC name of (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol (CID 70807248) is (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol.
What is the SMILES notation for (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol?
The canonical SMILES for (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol is CCc1cnn(-c2ccc(F)cc2)c1/C=C(\C)CCCC(CC)[C@@H](O)c1ccc(F)c(OCc2ccc(OC)cc2)c1.
What is the InChIKey of (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol?
The InChIKey is ZGKIAFDUOLALIV-YIKNVJTLSA-N. The full InChI is InChI=1S/C35H40F2N2O3/c1-5-26(35(40)28-12-19-32(37)34(21-28)42-23-25-10-17-31(41-4)18-11-25)9-7-8-24(3)20-33-27(6-2)22-38-39(33)30-15-13-29(36)14-16-30/h10-22,26,35,40H,5-9,23H2,1-4H3/b24-20+/t26?,35-/m1/s1.
What are the key properties of (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol?
(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol has a molecular weight of 574.71 g/mol, XLogP of 8.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol is sourced from PubChem (CID 70807248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).