(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide

C30H19F2NO2 — CID 155814563

IUPAC(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C30H19F2NO2/c31-27-15-11-20(18-28(27)32)12-16-29(34)33-21-13-9-19(10-14-21)17-26-22-5-1-3-7-24(22)30(35)25-8-4-2-6-23(25)26/h1-18H,(H,33,34)/b16-12+
InChIKeyFNOVUMHKHVWLHZ-FOWTUZBSSA-N
MW463.48 g/mol
LogP6.75
Rot. Bonds4

About (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide (PubChem CID 155814563) has the molecular formula C30H19F2NO2 and a molecular weight of 463.48 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide
PubChem CID155814563
Molecular FormulaC30H19F2NO2
Molecular Weight463.48 g/mol
Exact Mass463.14
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1
InChIInChI=1S/C30H19F2NO2/c31-27-15-11-20(18-28(27)32)12-16-29(34)33-21-13-9-19(10-14-21)17-26-22-5-1-3-7-24(22)30(35)25-8-4-2-6-23(25)26/h1-18H,(H,33,34)/b16-12+
InChIKeyFNOVUMHKHVWLHZ-FOWTUZBSSA-N
XLogP6.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-3-(3-amino-4-fluorophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39456290
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 39433531
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
(E)-3-(3-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7941296
(E)-3-(3-amino-4-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 39423072

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide (CID 155814563) is (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide?
The InChIKey is FNOVUMHKHVWLHZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C30H19F2NO2/c31-27-15-11-20(18-28(27)32)12-16-29(34)33-21-13-9-19(10-14-21)17-26-22-5-1-3-7-24(22)30(35)25-8-4-2-6-23(25)26/h1-18H,(H,33,34)/b16-12+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide has a molecular weight of 463.48 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155814563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).