ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate

C27H22ClNO3 — CID 58730984

IUPACethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)cnc2OCc2ccccc2)c1
InChIInChI=1S/C27H22ClNO3/c1-2-31-27(30)21-12-8-11-20(15-21)23-13-6-7-14-24(23)25-16-22(28)17-29-26(25)32-18-19-9-4-3-5-10-19/h3-17H,2,18H2,1H3
InChIKeyRMBYMRSXLONSPJ-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.82
Rot. Bonds7

About ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate

ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate (PubChem CID 58730984) has the molecular formula C27H22ClNO3 and a molecular weight of 443.93 g/mol. Its IUPAC name is ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
PubChem CID58730984
Molecular FormulaC27H22ClNO3
Molecular Weight443.93 g/mol
Exact Mass443.13
IUPAC Nameethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)cnc2OCc2ccccc2)c1
InChIInChI=1S/C27H22ClNO3/c1-2-31-27(30)21-12-8-11-20(15-21)23-13-6-7-14-24(23)25-16-22(28)17-29-26(25)32-18-19-9-4-3-5-10-19/h3-17H,2,18H2,1H3
InChIKeyRMBYMRSXLONSPJ-UHFFFAOYSA-N
XLogP6.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethylbenzene;ethyl 3-[2-(5-chloro-2-methylphenyl)phenyl]benzoate
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ethyl 3-(2-methylphenyl)benzoate
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benzyl 3-(2-chloropyrimidin-4-yl)benzoate
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benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
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bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
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ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylphenyl]benzoate
CID 91900458
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-(1H-pyrrolo[3,2-c]pyridin-6-yl)benzoate
CID 67059870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate?
The IUPAC name of ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate (CID 58730984) is ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate is CCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)cnc2OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate?
The InChIKey is RMBYMRSXLONSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3/c1-2-31-27(30)21-12-8-11-20(15-21)23-13-6-7-14-24(23)25-16-22(28)17-29-26(25)32-18-19-9-4-3-5-10-19/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate?
ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate has a molecular weight of 443.93 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate is sourced from PubChem (CID 58730984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).