[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate

C35H28F3NO7 — CID 122184062

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O
InChIInChI=1S/C35H28F3NO7/c1-44-32-18-22(12-16-30(32)42)10-14-26(40)21-27(41)15-11-23-13-17-31(33(19-23)45-2)46-34(43)28-8-3-4-9-29(28)39-25-7-5-6-24(20-25)35(36,37)38/h3-20,39,42H,21H2,1-2H3/b14-10+,15-11+
InChIKeySBVZFSAPYZZNIR-WFYKWJGLSA-N
MW631.60 g/mol
LogP7.65
Rot. Bonds12

About [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 122184062) has the molecular formula C35H28F3NO7 and a molecular weight of 631.60 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID122184062
Molecular FormulaC35H28F3NO7
Molecular Weight631.60 g/mol
Exact Mass631.18
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O
InChIInChI=1S/C35H28F3NO7/c1-44-32-18-22(12-16-30(32)42)10-14-26(40)21-27(41)15-11-23-13-17-31(33(19-23)45-2)46-34(43)28-8-3-4-9-29(28)39-25-7-5-6-24(20-25)35(36,37)38/h3-20,39,42H,21H2,1-2H3/b14-10+,15-11+
InChIKeySBVZFSAPYZZNIR-WFYKWJGLSA-N
XLogP7.65
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
CID 122184082
[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 127027850
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 122184062) is [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)c(OC)c2)ccc1O.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is SBVZFSAPYZZNIR-WFYKWJGLSA-N. The full InChI is InChI=1S/C35H28F3NO7/c1-44-32-18-22(12-16-30(32)42)10-14-26(40)21-27(41)15-11-23-13-17-31(33(19-23)45-2)46-34(43)28-8-3-4-9-29(28)39-25-7-5-6-24(20-25)35(36,37)38/h3-20,39,42H,21H2,1-2H3/b14-10+,15-11+.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 631.60 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 122184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).