2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate

C40H42F3NO7 — CID 102010407

IUPAC2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC(F)(F)F)c1cc(COCc2ccccc2)cc(OCc2ccccc2)c1[C@H](COCc1ccc(OC)cc1)[C@@H](O)C=C
InChIInChI=1S/C40H42F3NO7/c1-4-20-44(39(46)51-28-40(41,42)43)35-21-32(25-48-23-29-12-8-6-9-13-29)22-37(50-26-30-14-10-7-11-15-30)38(35)34(36(45)5-2)27-49-24-31-16-18-33(47-3)19-17-31/h4-19,21-22,34,36,45H,1-2,20,23-28H2,3H3/t34-,36+/m1/s1
InChIKeyBHCCCHCKJRHCPX-VHFKIGOXSA-N
MW705.77 g/mol
LogP8.53
Rot. Bonds19

About 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate

2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate (PubChem CID 102010407) has the molecular formula C40H42F3NO7 and a molecular weight of 705.77 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate
PubChem CID102010407
Molecular FormulaC40H42F3NO7
Molecular Weight705.77 g/mol
Exact Mass705.29
IUPAC Name2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCC(F)(F)F)c1cc(COCc2ccccc2)cc(OCc2ccccc2)c1[C@H](COCc1ccc(OC)cc1)[C@@H](O)C=C
InChIInChI=1S/C40H42F3NO7/c1-4-20-44(39(46)51-28-40(41,42)43)35-21-32(25-48-23-29-12-8-6-9-13-29)22-37(50-26-30-14-10-7-11-15-30)38(35)34(36(45)5-2)27-49-24-31-16-18-33(47-3)19-17-31/h4-19,21-22,34,36,45H,1-2,20,23-28H2,3H3/t34-,36+/m1/s1
InChIKeyBHCCCHCKJRHCPX-VHFKIGOXSA-N
XLogP8.53
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

tert-butyl N-(1-iodo-7-methoxy-4-phenylmethoxynaphthalen-2-yl)-N-prop-2-enylcarbamate
CID 10506753
3-(methoxymethyl)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67439624
3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567
3-(2-oxopropoxy)-5-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoic acid
CID 67441607
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
2-bromo-2,2-difluoro-N-(4-phenylmethoxyphenyl)-N-prop-2-enylacetamide
CID 175519537
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
methyl (4R,5R)-2-diazo-4-[(4-methoxyphenyl)methoxy]-3-oxo-5-(phenylmethoxymethyl)hept-6-enoate
CID 135415159
(2E,4R,5R)-3-hydroxy-1-methoxy-4-[(4-methoxyphenyl)methoxy]-1-oxo-5-(phenylmethoxymethyl)hepta-2,6-diene-2-diazonium
CID 54678981
6-amino-2-ethenyl-3,4-bis[(4-methoxyphenyl)methoxy]benzoic acid
CID 90127421
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] hydrogen carbonate
CID 126505922

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate (CID 102010407) is 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCC(F)(F)F)c1cc(COCc2ccccc2)cc(OCc2ccccc2)c1[C@H](COCc1ccc(OC)cc1)[C@@H](O)C=C.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate?
The InChIKey is BHCCCHCKJRHCPX-VHFKIGOXSA-N. The full InChI is InChI=1S/C40H42F3NO7/c1-4-20-44(39(46)51-28-40(41,42)43)35-21-32(25-48-23-29-12-8-6-9-13-29)22-37(50-26-30-14-10-7-11-15-30)38(35)34(36(45)5-2)27-49-24-31-16-18-33(47-3)19-17-31/h4-19,21-22,34,36,45H,1-2,20,23-28H2,3H3/t34-,36+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate?
2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate has a molecular weight of 705.77 g/mol, XLogP of 8.53, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[(2R,3S)-3-hydroxy-1-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]-3-phenylmethoxy-5-(phenylmethoxymethyl)phenyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).