(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid

C38H33F2N3O4 — CID 10349104

IUPAC(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(/C=C/C(=O)OCc4cc(F)ccc4F)cc3)[nH]2)cc1
InChIInChI=1S/C38H33F2N3O4/c1-3-43(4-2)32-18-15-29(16-19-32)38-41-36(27-11-5-25(6-12-27)9-21-34(44)45)37(42-38)28-13-7-26(8-14-28)10-22-35(46)47-24-30-23-31(39)17-20-33(30)40/h5-23H,3-4,24H2,1-2H3,(H,41,42)(H,44,45)/b21-9+,22-10+
InChIKeyTWZUQIKMZFIWRZ-VGENTYGXSA-N
MW633.69 g/mol
LogP8.39
Rot. Bonds12

About (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid (PubChem CID 10349104) has the molecular formula C38H33F2N3O4 and a molecular weight of 633.69 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid
PubChem CID10349104
Molecular FormulaC38H33F2N3O4
Molecular Weight633.69 g/mol
Exact Mass633.24
IUPAC Name(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(/C=C/C(=O)OCc4cc(F)ccc4F)cc3)[nH]2)cc1
InChIInChI=1S/C38H33F2N3O4/c1-3-43(4-2)32-18-15-29(16-19-32)38-41-36(27-11-5-25(6-12-27)9-21-34(44)45)37(42-38)28-13-7-26(8-14-28)10-22-35(46)47-24-30-23-31(39)17-20-33(30)40/h5-23H,3-4,24H2,1-2H3,(H,41,42)(H,44,45)/b21-9+,22-10+
InChIKeyTWZUQIKMZFIWRZ-VGENTYGXSA-N
XLogP8.39
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[4-(diethylamino)phenyl]-4-[4-[3-(octylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 72597493
3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluoro-4-methoxyphenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 85082450
3-[4-[4-[4-(2-carboxyethenyl)phenyl]-2-(3-fluorophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 85051052
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
(E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 70250573
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
(E)-3-[4-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-methoxy-2-nitrophenyl)-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 59926015
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
4-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]benzoic acid
CID 155666200
ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
CID 142088150
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 54569098

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid (CID 10349104) is (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid is CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(/C=C/C(=O)OCc4cc(F)ccc4F)cc3)[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is TWZUQIKMZFIWRZ-VGENTYGXSA-N. The full InChI is InChI=1S/C38H33F2N3O4/c1-3-43(4-2)32-18-15-29(16-19-32)38-41-36(27-11-5-25(6-12-27)9-21-34(44)45)37(42-38)28-13-7-26(8-14-28)10-22-35(46)47-24-30-23-31(39)17-20-33(30)40/h5-23H,3-4,24H2,1-2H3,(H,41,42)(H,44,45)/b21-9+,22-10+.
What are the key properties of (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 633.69 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(diethylamino)phenyl]-5-[4-[(E)-3-[(2,5-difluorophenyl)methoxy]-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10349104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).