CID 161421719

C80H128Cl2F4O10 — CID 161421719

IUPAC—
SMILESC=CC(C)(C)[C@@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/2C20H22ClFO2.2C20H23FO3.19H2/c2*1-5-20(2,3)19(23)17-10-13(12-21)6-8-15(17)16-11-14(24-4)7-9-18(16)22;2*1-5-20(2,3)19(23)17-10-13(12-22)6-8-15(17)16-11-14(24-4)7-9-18(16)21;;;;;;;;;;;;;;;;;;;/h2*5-11,19,23H,1,12H2,2-4H3;2*5-11,19,22-23H,1,12H2,2-4H3;19*1H/t4*19-;;;;;;;;;;;;;;;;;;;/m1010.................../s1/i;;;;18*1+2T;1+2
InChIKeyVWVANCBEWFIHHD-DJUJHYSASA-N
MW1471.09 g/mol
LogP24.12
Rot. Bonds24

About CID 161421719

CID 161421719 (PubChem CID 161421719) has the molecular formula C80H128Cl2F4O10 and a molecular weight of 1471.09 g/mol.

Molecular Properties

Compound NameCID 161421719
PubChem CID161421719
Molecular FormulaC80H128Cl2F4O10
Molecular Weight1471.09 g/mol
Exact Mass1469.19
IUPAC Name—
SMILESC=CC(C)(C)[C@@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/2C20H22ClFO2.2C20H23FO3.19H2/c2*1-5-20(2,3)19(23)17-10-13(12-21)6-8-15(17)16-11-14(24-4)7-9-18(16)22;2*1-5-20(2,3)19(23)17-10-13(12-22)6-8-15(17)16-11-14(24-4)7-9-18(16)21;;;;;;;;;;;;;;;;;;;/h2*5-11,19,23H,1,12H2,2-4H3;2*5-11,19,22-23H,1,12H2,2-4H3;19*1H/t4*19-;;;;;;;;;;;;;;;;;;;/m1010.................../s1/i;;;;18*1+2T;1+2
InChIKeyVWVANCBEWFIHHD-DJUJHYSASA-N
XLogP24.12
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.09
LogP ≤ 524.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 161107965
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CID 157352801
(1R)-1-[2-(2-fluoro-5-methoxyphenyl)-5-[[(3S)-3-[(2R)-3-hydroxybut-3-en-2-yl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]-2,2-dimethylbut-3-en-1-ol
CID 89149259
ethane;1-[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]propan-1-ol
CID 143789047
[5-ethyl-2-(2-fluoro-5-methoxyphenyl)phenyl]-(1-methylcyclopropyl)methanol
CID 143788779
2-(2-fluoro-5-methoxyphenyl)-5-(hydroxymethyl)benzoic acid
CID 57467590
[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 175927723
tert-butyl-[[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-dimethylsilane;[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158180652
[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol;methyl 3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 158661002
2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol
CID 160758926
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
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(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163

Frequently Asked Questions

What is the IUPAC name of CID 161421719?
The IUPAC name of CID 161421719 (CID 161421719) is not available.
What is the SMILES notation for CID 161421719?
The canonical SMILES for CID 161421719 is C=CC(C)(C)[C@@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CCl)ccc1-c1cc(OC)ccc1F.C=CC(C)(C)[C@H](O)c1cc(CO)ccc1-c1cc(OC)ccc1F.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 161421719?
The InChIKey is VWVANCBEWFIHHD-DJUJHYSASA-N. The full InChI is InChI=1S/2C20H22ClFO2.2C20H23FO3.19H2/c2*1-5-20(2,3)19(23)17-10-13(12-21)6-8-15(17)16-11-14(24-4)7-9-18(16)22;2*1-5-20(2,3)19(23)17-10-13(12-22)6-8-15(17)16-11-14(24-4)7-9-18(16)21;;;;;;;;;;;;;;;;;;;/h2*5-11,19,23H,1,12H2,2-4H3;2*5-11,19,22-23H,1,12H2,2-4H3;19*1H/t4*19-;;;;;;;;;;;;;;;;;;;/m1010.................../s1/i;;;;18*1+2T;1+2.
What are the key properties of CID 161421719?
CID 161421719 has a molecular weight of 1471.09 g/mol, XLogP of 24.12, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161421719 is sourced from PubChem (CID 161421719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).