N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide

C22H15F2NO4 — CID 53392991

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H15F2NO4/c23-16-10-15(11-17(24)12-16)22(29)25-18-5-3-14(4-6-18)19(26)7-1-13-2-8-20(27)21(28)9-13/h1-12,27-28H,(H,25,29)/b7-1+
InChIKeyJYCVZSMDHWSIFW-LREOWRDNSA-N
MW395.36 g/mol
LogP4.52
Rot. Bonds5

About N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide (PubChem CID 53392991) has the molecular formula C22H15F2NO4 and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
PubChem CID53392991
Molecular FormulaC22H15F2NO4
Molecular Weight395.36 g/mol
Exact Mass395.10
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H15F2NO4/c23-16-10-15(11-17(24)12-16)22(29)25-18-5-3-14(4-6-18)19(26)7-1-13-2-8-20(27)21(28)9-13/h1-12,27-28H,(H,25,29)/b7-1+
InChIKeyJYCVZSMDHWSIFW-LREOWRDNSA-N
XLogP4.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]furan-2-carboxamide
CID 53324776
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
3,5-difluoro-N-(4-methylphenyl)benzamide
CID 2111363
3,5-difluoro-N-(4-iodophenyl)benzamide
CID 3874548
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
CID 54539199
3-amino-N-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 68660595
3-fluoro-N-(4-hydroxyphenyl)-5-methylbenzamide
CID 113246156
3,5-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4785745
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide (CID 53392991) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide?
The InChIKey is JYCVZSMDHWSIFW-LREOWRDNSA-N. The full InChI is InChI=1S/C22H15F2NO4/c23-16-10-15(11-17(24)12-16)22(29)25-18-5-3-14(4-6-18)19(26)7-1-13-2-8-20(27)21(28)9-13/h1-12,27-28H,(H,25,29)/b7-1+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide has a molecular weight of 395.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 53392991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).