methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate

C25H24ClNO4 — CID 58031855

IUPACmethyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC2(COc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C25H24ClNO4/c1-3-4-19(13-24(28)29-2)18-5-8-21(9-6-18)30-16-25(11-12-25)17-31-22-10-7-20(15-27)23(26)14-22/h5-10,14,19H,11-13,16-17H2,1-2H3
InChIKeyFAPKGFLCUNKXQN-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.12
Rot. Bonds9

About methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate

methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate (PubChem CID 58031855) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
PubChem CID58031855
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Namemethyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OC)c1ccc(OCC2(COc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C25H24ClNO4/c1-3-4-19(13-24(28)29-2)18-5-8-21(9-6-18)30-16-25(11-12-25)17-31-22-10-7-20(15-27)23(26)14-22/h5-10,14,19H,11-13,16-17H2,1-2H3
InChIKeyFAPKGFLCUNKXQN-UHFFFAOYSA-N
XLogP5.12
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate with MolForge

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Related Compounds

methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzonitrile
CID 58031835
3-[4-[[1-[(2-chloro-4-fluorophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592456
3-[4-[[1-[(3-methylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 58031857
3-[4-[[1-[(3-tert-butylphenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoic acid
CID 56592202
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
CID 149119945
methyl (3S)-3-(4-pent-4-enoxyphenyl)hex-4-ynoate
CID 138740484
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
methyl (3R)-3-[4-[(E)-3,7-dimethyloct-2-enoxy]phenyl]hex-4-ynoate
CID 167220602

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate (CID 58031855) is methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OC)c1ccc(OCC2(COc3ccc(C#N)c(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is FAPKGFLCUNKXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-3-4-19(13-24(28)29-2)18-5-8-21(9-6-18)30-16-25(11-12-25)17-31-22-10-7-20(15-27)23(26)14-22/h5-10,14,19H,11-13,16-17H2,1-2H3.
What are the key properties of methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate?
methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 437.92 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-[(3-chloro-4-cyanophenoxy)methyl]cyclopropyl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 58031855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).