(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C25H30FNO4 — CID 98932984

IUPAC(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1OC(C)C
InChIInChI=1S/C25H30FNO4/c1-18(2)31-22-9-7-19(15-23(22)29-3)8-10-24(28)27-17-25(11-13-30-14-12-25)20-5-4-6-21(26)16-20/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,27,28)/b10-8+
InChIKeyGGIHNCALYQACBM-CSKARUKUSA-N
MW427.52 g/mol
LogP4.50
Rot. Bonds8

About (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 98932984) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID98932984
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1OC(C)C
InChIInChI=1S/C25H30FNO4/c1-18(2)31-22-9-7-19(15-23(22)29-3)8-10-24(28)27-17-25(11-13-30-14-12-25)20-5-4-6-21(26)16-20/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,27,28)/b10-8+
InChIKeyGGIHNCALYQACBM-CSKARUKUSA-N
XLogP4.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 71964859
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018
(E)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1322060
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 51125078
N-[(4-phenyloxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1308572
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]prop-2-enamide
CID 30664702
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-phenylprop-2-enamide
CID 60576380
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
CID 86952712

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 98932984) is (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1OC(C)C.
What is the InChIKey of (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is GGIHNCALYQACBM-CSKARUKUSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-18(2)31-22-9-7-19(15-23(22)29-3)8-10-24(28)27-17-25(11-13-30-14-12-25)20-5-4-6-21(26)16-20/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,27,28)/b10-8+.
What are the key properties of (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 427.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 98932984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).