(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate

C34H27F5N2O7 — CID 11814411

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)c(OCCNC(=O)OCc2ccccc2)c1)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H27F5N2O7/c35-28-29(36)31(38)33(32(39)30(28)37)48-27(43)18-41-26(42)14-12-21-11-13-24(46-19-22-7-3-1-4-8-22)25(17-21)45-16-15-40-34(44)47-20-23-9-5-2-6-10-23/h1-14,17H,15-16,18-20H2,(H,40,44)(H,41,42)/b14-12+
InChIKeyAJRDEQHRFAUJIH-WYMLVPIESA-N
MW670.59 g/mol
LogP6.00
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate (PubChem CID 11814411) has the molecular formula C34H27F5N2O7 and a molecular weight of 670.59 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate
PubChem CID11814411
Molecular FormulaC34H27F5N2O7
Molecular Weight670.59 g/mol
Exact Mass670.17
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)c(OCCNC(=O)OCc2ccccc2)c1)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H27F5N2O7/c35-28-29(36)31(38)33(32(39)30(28)37)48-27(43)18-41-26(42)14-12-21-11-13-24(46-19-22-7-3-1-4-8-22)25(17-21)45-16-15-40-34(44)47-20-23-9-5-2-6-10-23/h1-14,17H,15-16,18-20H2,(H,40,44)(H,41,42)/b14-12+
InChIKeyAJRDEQHRFAUJIH-WYMLVPIESA-N
XLogP6.00
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534978
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate
CID 171109304
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate (CID 11814411) is (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate is O=C(/C=C/c1ccc(OCc2ccccc2)c(OCCNC(=O)OCc2ccccc2)c1)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate?
The InChIKey is AJRDEQHRFAUJIH-WYMLVPIESA-N. The full InChI is InChI=1S/C34H27F5N2O7/c35-28-29(36)31(38)33(32(39)30(28)37)48-27(43)18-41-26(42)14-12-21-11-13-24(46-19-22-7-3-1-4-8-22)25(17-21)45-16-15-40-34(44)47-20-23-9-5-2-6-10-23/h1-14,17H,15-16,18-20H2,(H,40,44)(H,41,42)/b14-12+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate has a molecular weight of 670.59 g/mol, XLogP of 6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[[(E)-3-[4-phenylmethoxy-3-[2-(phenylmethoxycarbonylamino)ethoxy]phenyl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 11814411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).