(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C32H25F3N2O3 — CID 126075326

IUPAC(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C32H25F3N2O3/c1-3-8-23-15-21(16-25(19-36)31(38)37-27-13-7-12-26(18-27)32(33,34)35)17-29(39-2)30(23)40-20-24-11-6-10-22-9-4-5-14-28(22)24/h3-7,9-18H,1,8,20H2,2H3,(H,37,38)/b25-16+
InChIKeyUWPKDIJOEHBDOV-PCLIKHOPSA-N
MW542.56 g/mol
LogP7.72
Rot. Bonds9

About (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126075326) has the molecular formula C32H25F3N2O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126075326
Molecular FormulaC32H25F3N2O3
Molecular Weight542.56 g/mol
Exact Mass542.18
IUPAC Name(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C32H25F3N2O3/c1-3-8-23-15-21(16-25(19-36)31(38)37-27-13-7-12-26(18-27)32(33,34)35)17-29(39-2)30(23)40-20-24-11-6-10-22-9-4-5-14-28(22)24/h3-7,9-18H,1,8,20H2,2H3,(H,37,38)/b25-16+
InChIKeyUWPKDIJOEHBDOV-PCLIKHOPSA-N
XLogP7.72
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126239080
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126063883
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2350445
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(E)-2-cyano-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050614
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126081202
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126075326) is (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OCc1cccc2ccccc12.
What is the InChIKey of (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UWPKDIJOEHBDOV-PCLIKHOPSA-N. The full InChI is InChI=1S/C32H25F3N2O3/c1-3-8-23-15-21(16-25(19-36)31(38)37-27-13-7-12-26(18-27)32(33,34)35)17-29(39-2)30(23)40-20-24-11-6-10-22-9-4-5-14-28(22)24/h3-7,9-18H,1,8,20H2,2H3,(H,37,38)/b25-16+.
What are the key properties of (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 542.56 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126075326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).