methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate

C21H27F2NO5 — CID 75136642

IUPACmethyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
SMILESCCOc1cc(C=CC(=O)NC2(C(=O)OC)CCC(C)CC2)ccc1OC(F)F
InChIInChI=1S/C21H27F2NO5/c1-4-28-17-13-15(5-7-16(17)29-20(22)23)6-8-18(25)24-21(19(26)27-3)11-9-14(2)10-12-21/h5-8,13-14,20H,4,9-12H2,1-3H3,(H,24,25)
InChIKeySMGCTYCFFANSRN-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.94
Rot. Bonds8

About methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate

methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate (PubChem CID 75136642) has the molecular formula C21H27F2NO5 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
PubChem CID75136642
Molecular FormulaC21H27F2NO5
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Namemethyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate
SMILESCCOc1cc(C=CC(=O)NC2(C(=O)OC)CCC(C)CC2)ccc1OC(F)F
InChIInChI=1S/C21H27F2NO5/c1-4-28-17-13-15(5-7-16(17)29-20(22)23)6-8-18(25)24-21(19(26)27-3)11-9-14(2)10-12-21/h5-8,13-14,20H,4,9-12H2,1-3H3,(H,24,25)
InChIKeySMGCTYCFFANSRN-UHFFFAOYSA-N
XLogP3.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 55979215
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,3-dimethoxyphenyl)methyl]prop-2-enamide
CID 55594874
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 55337457

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate (CID 75136642) is methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate is CCOc1cc(C=CC(=O)NC2(C(=O)OC)CCC(C)CC2)ccc1OC(F)F.
What is the InChIKey of methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is SMGCTYCFFANSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO5/c1-4-28-17-13-15(5-7-16(17)29-20(22)23)6-8-18(25)24-21(19(26)27-3)11-9-14(2)10-12-21/h5-8,13-14,20H,4,9-12H2,1-3H3,(H,24,25).
What are the key properties of methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoylamino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 75136642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).