(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide

C34H29F6NO5 — CID 155703740

IUPAC(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/C1=C=C=C(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)C=C1)NOC1CCCCO1
InChIInChI=1S/C34H29F6NO5/c35-33(36,37)26-16-23(17-27(19-26)34(38,39)40)15-25-10-9-24-18-28(11-12-29(24)32(25)43)45-20-22-6-4-21(5-7-22)8-13-30(42)41-46-31-3-1-2-14-44-31/h4,6,8,11-13,16-19,25,31H,1-3,9-10,14-15,20H2,(H,41,42)/b13-8+
InChIKeyLBKOOBQSQHZEAQ-MDWZMJQESA-N
MW645.60 g/mol
LogP7.40
Rot. Bonds9

About (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 155703740) has the molecular formula C34H29F6NO5 and a molecular weight of 645.60 g/mol. Its IUPAC name is (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID155703740
Molecular FormulaC34H29F6NO5
Molecular Weight645.60 g/mol
Exact Mass645.19
IUPAC Name(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/C1=C=C=C(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)C=C1)NOC1CCCCO1
InChIInChI=1S/C34H29F6NO5/c35-33(36,37)26-16-23(17-27(19-26)34(38,39)40)15-25-10-9-24-18-28(11-12-29(24)32(25)43)45-20-22-6-4-21(5-7-22)8-13-30(42)41-46-31-3-1-2-14-44-31/h4,6,8,11-13,16-19,25,31H,1-3,9-10,14-15,20H2,(H,41,42)/b13-8+
InChIKeyLBKOOBQSQHZEAQ-MDWZMJQESA-N
XLogP7.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 155703740) is (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/C1=C=C=C(COc2ccc3c(c2)CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)C=C1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is LBKOOBQSQHZEAQ-MDWZMJQESA-N. The full InChI is InChI=1S/C34H29F6NO5/c35-33(36,37)26-16-23(17-27(19-26)34(38,39)40)15-25-10-9-24-18-28(11-12-29(24)32(25)43)45-20-22-6-4-21(5-7-22)8-13-30(42)41-46-31-3-1-2-14-44-31/h4,6,8,11-13,16-19,25,31H,1-3,9-10,14-15,20H2,(H,41,42)/b13-8+.
What are the key properties of (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 645.60 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]oxymethyl]cyclohexa-1,2,3,5-tetraen-1-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 155703740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).