N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide

C33H32F3NO7 — CID 78102524

IUPACN-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
SMILESCOc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)c(OC)c2)C(NC(C)=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C33H32F3NO7/c1-20(38)37-32(23-7-6-8-24(19-23)33(34,35)36)31(25(39)13-9-21-11-15-27(41-2)29(17-21)43-4)26(40)14-10-22-12-16-28(42-3)30(18-22)44-5/h6-19,31-32H,1-5H3,(H,37,38)
InChIKeyWLIQJTGONACYFB-UHFFFAOYSA-N
MW611.61 g/mol
LogP6.10
Rot. Bonds13

About N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide

N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide (PubChem CID 78102524) has the molecular formula C33H32F3NO7 and a molecular weight of 611.61 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
PubChem CID78102524
Molecular FormulaC33H32F3NO7
Molecular Weight611.61 g/mol
Exact Mass611.21
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
SMILESCOc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)c(OC)c2)C(NC(C)=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C33H32F3NO7/c1-20(38)37-32(23-7-6-8-24(19-23)33(34,35)36)31(25(39)13-9-21-11-15-27(41-2)29(17-21)43-4)26(40)14-10-22-12-16-28(42-3)30(18-22)44-5/h6-19,31-32H,1-5H3,(H,37,38)
InChIKeyWLIQJTGONACYFB-UHFFFAOYSA-N
XLogP6.10
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-5-(3,4-dimethoxyphenyl)-2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-(2-fluorophenyl)-3-oxopent-4-enyl]acetamide
CID 71535344
N-[5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]acetamide
CID 78102622
N-[(E)-1-(3-bromophenyl)-5-(4-hydroxy-3-methoxyphenyl)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopent-4-enyl]acetamide
CID 71535628
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 18226893
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4583303
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 112763961
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676759
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide (CID 78102524) is N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide is COc1ccc(C=CC(=O)C(C(=O)C=Cc2ccc(OC)c(OC)c2)C(NC(C)=O)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide?
The InChIKey is WLIQJTGONACYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO7/c1-20(38)37-32(23-7-6-8-24(19-23)33(34,35)36)31(25(39)13-9-21-11-15-27(41-2)29(17-21)43-4)26(40)14-10-22-12-16-28(42-3)30(18-22)44-5/h6-19,31-32H,1-5H3,(H,37,38).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide?
N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide has a molecular weight of 611.61 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide is sourced from PubChem (CID 78102524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).