3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C26H20ClFN2O5 — CID 124550113

IUPAC3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H20ClFN2O5/c1-2-34-23-12-17(11-22(27)24(23)35-15-16-6-8-20(28)9-7-16)10-19(14-29)25(31)30-21-5-3-4-18(13-21)26(32)33/h3-13H,2,15H2,1H3,(H,30,31)(H,32,33)/b19-10-
InChIKeyRUDPFAXNCIWVCQ-GRSHGNNSSA-N
MW494.91 g/mol
LogP5.70
Rot. Bonds9

About 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 124550113) has the molecular formula C26H20ClFN2O5 and a molecular weight of 494.91 g/mol. Its IUPAC name is 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID124550113
Molecular FormulaC26H20ClFN2O5
Molecular Weight494.91 g/mol
Exact Mass494.10
IUPAC Name3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H20ClFN2O5/c1-2-34-23-12-17(11-22(27)24(23)35-15-16-6-8-20(28)9-7-16)10-19(14-29)25(31)30-21-5-3-4-18(13-21)26(32)33/h3-13H,2,15H2,1H3,(H,30,31)(H,32,33)/b19-10-
InChIKeyRUDPFAXNCIWVCQ-GRSHGNNSSA-N
XLogP5.70
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
(E)-2-cyano-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126054578
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 124550113) is 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is RUDPFAXNCIWVCQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C26H20ClFN2O5/c1-2-34-23-12-17(11-22(27)24(23)35-15-16-6-8-20(28)9-7-16)10-19(14-29)25(31)30-21-5-3-4-18(13-21)26(32)33/h3-13H,2,15H2,1H3,(H,30,31)(H,32,33)/b19-10-.
What are the key properties of 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 494.91 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 124550113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).