ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate

C25H25NO3 — CID 90047724

IUPACethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(COCc4cccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H25NO3/c1-2-29-24(27)25(13-14-25)23-11-9-22(10-12-23)21-7-5-19(6-8-21)17-28-18-20-4-3-15-26-16-20/h3-12,15-16H,2,13-14,17-18H2,1H3
InChIKeyZALZPDAFQWCYAV-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.06
Rot. Bonds8

About ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90047724) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID90047724
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Nameethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(COCc4cccnc4)cc3)cc2)CC1
InChIInChI=1S/C25H25NO3/c1-2-29-24(27)25(13-14-25)23-11-9-22(10-12-23)21-7-5-19(6-8-21)17-28-18-20-4-3-15-26-16-20/h3-12,15-16H,2,13-14,17-18H2,1H3
InChIKeyZALZPDAFQWCYAV-UHFFFAOYSA-N
XLogP5.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105456293
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CID 89411934
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CID 118480393
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
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ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
ethyl 1-[4-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578355
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
benzyl 4-(4-phenylphenyl)piperidine-4-carboxylate
CID 52949668
3-[(4-ethylphenyl)methoxymethyl]pyridine;4-[2-(4-methylphenyl)ethyl]pyridine
CID 142207272
ethyl 1-[4-[4-[4-(1-amino-2-oxo-3-phenylpropyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578101

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate (CID 90047724) is ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(COCc4cccnc4)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is ZALZPDAFQWCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-29-24(27)25(13-14-25)23-11-9-22(10-12-23)21-7-5-19(6-8-21)17-28-18-20-4-3-15-26-16-20/h3-12,15-16H,2,13-14,17-18H2,1H3.
What are the key properties of ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90047724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).