methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

C25H27F2NO5 — CID 156783458

IUPACmethyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2ccc(OCc3cc(F)cc(F)c3)c(OC)c2)CCCCC1
InChIInChI=1S/C25H27F2NO5/c1-31-22-14-17(6-8-21(22)33-16-18-12-19(26)15-20(27)13-18)7-9-23(29)28-25(24(30)32-2)10-4-3-5-11-25/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,28,29)/b9-7+
InChIKeyPQGLJOMDPKSKAK-VQHVLOKHSA-N
MW459.49 g/mol
LogP4.56
Rot. Bonds8

About methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 156783458) has the molecular formula C25H27F2NO5 and a molecular weight of 459.49 g/mol. Its IUPAC name is methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID156783458
Molecular FormulaC25H27F2NO5
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Namemethyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C=C/c2ccc(OCc3cc(F)cc(F)c3)c(OC)c2)CCCCC1
InChIInChI=1S/C25H27F2NO5/c1-31-22-14-17(6-8-21(22)33-16-18-12-19(26)15-20(27)13-18)7-9-23(29)28-25(24(30)32-2)10-4-3-5-11-25/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,28,29)/b9-7+
InChIKeyPQGLJOMDPKSKAK-VQHVLOKHSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.56
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

[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino] cyclohexanecarboxylate
CID 175166048
ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175154822
ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175162737
ethyl 1-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 156783474
ethyl 1-[3-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175156176
1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 55766582
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62523655
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058334
1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 175156178

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (CID 156783458) is methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)/C=C/c2ccc(OCc3cc(F)cc(F)c3)c(OC)c2)CCCCC1.
What is the InChIKey of methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is PQGLJOMDPKSKAK-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H27F2NO5/c1-31-22-14-17(6-8-21(22)33-16-18-12-19(26)15-20(27)13-18)7-9-23(29)28-25(24(30)32-2)10-4-3-5-11-25/h6-9,12-15H,3-5,10-11,16H2,1-2H3,(H,28,29)/b9-7+.
What are the key properties of methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 156783458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).