ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate

C25H27F2NO5 — CID 175162737

IUPACethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3c(F)cccc3F)c(OC)c2)CCCC1
InChIInChI=1S/C25H27F2NO5/c1-3-32-24(30)25(13-4-5-14-25)28-23(29)12-10-17-9-11-21(22(15-17)31-2)33-16-18-19(26)7-6-8-20(18)27/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,28,29)
InChIKeyBEGCVKOJWKLETH-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.56
Rot. Bonds9

About ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate

ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate (PubChem CID 175162737) has the molecular formula C25H27F2NO5 and a molecular weight of 459.49 g/mol. Its IUPAC name is ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
PubChem CID175162737
Molecular FormulaC25H27F2NO5
Molecular Weight459.49 g/mol
Exact Mass459.19
IUPAC Nameethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3c(F)cccc3F)c(OC)c2)CCCC1
InChIInChI=1S/C25H27F2NO5/c1-3-32-24(30)25(13-4-5-14-25)28-23(29)12-10-17-9-11-21(22(15-17)31-2)33-16-18-19(26)7-6-8-20(18)27/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,28,29)
InChIKeyBEGCVKOJWKLETH-UHFFFAOYSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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'}

Analyze ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175154822
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
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
methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 156783458
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[1-(4-methoxyphenyl)cyclopentyl]prop-2-enamide
CID 60618186
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 62523655
1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 175156178
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate (CID 175162737) is ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate is CCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3c(F)cccc3F)c(OC)c2)CCCC1.
What is the InChIKey of ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The InChIKey is BEGCVKOJWKLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO5/c1-3-32-24(30)25(13-4-5-14-25)28-23(29)12-10-17-9-11-21(22(15-17)31-2)33-16-18-19(26)7-6-8-20(18)27/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 175162737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).