(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid

C20H20F3NO2 — CID 144916287

IUPAC(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\Nc1ccc2cc(CC)ccc2c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-3-5-16(20(21,22)23)12-18(19(25)26)24-17-9-8-14-10-13(4-2)6-7-15(14)11-17/h5-12,24H,3-4H2,1-2H3,(H,25,26)/b16-5-,18-12-
InChIKeyAAKRKPPVDJWLMI-TWKWFLLTSA-N
MW363.38 g/mol
LogP5.68
Rot. Bonds6

About (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid

(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid (PubChem CID 144916287) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid
PubChem CID144916287
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(\Nc1ccc2cc(CC)ccc2c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-3-5-16(20(21,22)23)12-18(19(25)26)24-17-9-8-14-10-13(4-2)6-7-15(14)11-17/h5-12,24H,3-4H2,1-2H3,(H,25,26)/b16-5-,18-12-
InChIKeyAAKRKPPVDJWLMI-TWKWFLLTSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid with MolForge

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Related Compounds

2-Anthrylalanine
CID 54462508
2-Butenoic acid, 4-(2-naphthalenylamino)-4-oxo-, (Z)-
CID 1622587
(E)-but-2-enedioic acid;N-[3-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-(trifluoromethyl)aniline
CID 22373833
(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
CID 59031174
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031232
(Z)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoic acid
CID 59031279
(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
CID 59031331
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031366
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid
CID 59031466
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoic acid
CID 59031478
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
CID 59031493
2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(3-methylbut-2-enylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
CID 59031504

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid (CID 144916287) is (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid is CC/C=C(/C=C(\Nc1ccc2cc(CC)ccc2c1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The InChIKey is AAKRKPPVDJWLMI-TWKWFLLTSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-3-5-16(20(21,22)23)12-18(19(25)26)24-17-9-8-14-10-13(4-2)6-7-15(14)11-17/h5-12,24H,3-4H2,1-2H3,(H,25,26)/b16-5-,18-12-.
What are the key properties of (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid?
(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid has a molecular weight of 363.38 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 144916287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).