[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate

C24H25F2NO5 — CID 175166048

IUPAC[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate
SMILESCOc1cc(/C=C/C(=O)NOC(=O)C2CCCCC2)ccc1OCc1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2NO5/c1-30-22-13-16(7-9-21(22)31-15-17-11-19(25)14-20(26)12-17)8-10-23(28)27-32-24(29)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,27,28)/b10-8+
InChIKeyOMOGSZWJAVMZED-CSKARUKUSA-N
MW445.46 g/mol
LogP4.72
Rot. Bonds7

About [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate

[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate (PubChem CID 175166048) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate
PubChem CID175166048
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate
SMILESCOc1cc(/C=C/C(=O)NOC(=O)C2CCCCC2)ccc1OCc1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2NO5/c1-30-22-13-16(7-9-21(22)31-15-17-11-19(25)14-20(26)12-17)8-10-23(28)27-32-24(29)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,27,28)/b10-8+
InChIKeyOMOGSZWJAVMZED-CSKARUKUSA-N
XLogP4.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate with MolForge

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Related Compounds

methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 156783458
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175154822
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate?
The IUPAC name of [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate (CID 175166048) is [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate.
What is the SMILES notation for [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate?
The canonical SMILES for [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate is COc1cc(/C=C/C(=O)NOC(=O)C2CCCCC2)ccc1OCc1cc(F)cc(F)c1.
What is the InChIKey of [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate?
The InChIKey is OMOGSZWJAVMZED-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-30-22-13-16(7-9-21(22)31-15-17-11-19(25)14-20(26)12-17)8-10-23(28)27-32-24(29)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,27,28)/b10-8+.
What are the key properties of [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate?
[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate has a molecular weight of 445.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate is sourced from PubChem (CID 175166048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).