6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate

C33H31F2N3O10 — CID 89401460

IUPAC6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate
SMILESN#CCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C33H31F2N3O10/c34-33(35,48-30-14-12-29(13-15-30)45-18-6-3-17-36)26-10-7-24(8-11-26)9-16-31(39)46-19-4-1-2-5-20-47-32(40)25-21-27(37(41)42)23-28(22-25)38(43)44/h7-16,21-23H,1-6,18-20H2/b16-9+
InChIKeyCJYGVLRJYUYGAG-CXUHLZMHSA-N
MW667.62 g/mol
LogP7.29
Rot. Bonds19

About 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate

6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate (PubChem CID 89401460) has the molecular formula C33H31F2N3O10 and a molecular weight of 667.62 g/mol. Its IUPAC name is 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate
PubChem CID89401460
Molecular FormulaC33H31F2N3O10
Molecular Weight667.62 g/mol
Exact Mass667.20
IUPAC Name6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate
SMILESN#CCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C33H31F2N3O10/c34-33(35,48-30-14-12-29(13-15-30)45-18-6-3-17-36)26-10-7-24(8-11-26)9-16-31(39)46-19-4-1-2-5-20-47-32(40)25-21-27(37(41)42)23-28(22-25)38(43)44/h7-16,21-23H,1-6,18-20H2/b16-9+
InChIKeyCJYGVLRJYUYGAG-CXUHLZMHSA-N
XLogP7.29
TPSA181.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89400860
6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863
4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401170
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123844393
2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89400920
4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401456
3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 123987630
2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89401221
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89401034
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate (CID 89401460) is 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate is N#CCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate?
The InChIKey is CJYGVLRJYUYGAG-CXUHLZMHSA-N. The full InChI is InChI=1S/C33H31F2N3O10/c34-33(35,48-30-14-12-29(13-15-30)45-18-6-3-17-36)26-10-7-24(8-11-26)9-16-31(39)46-19-4-1-2-5-20-47-32(40)25-21-27(37(41)42)23-28(22-25)38(43)44/h7-16,21-23H,1-6,18-20H2/b16-9+.
What are the key properties of 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate?
6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate has a molecular weight of 667.62 g/mol, XLogP of 7.29, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 89401460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).