ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate

C28H27ClO4 — CID 174370423

IUPACethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1C(=O)c1ccc(Cl)cc1)CC1CC1
InChIInChI=1S/C28H27ClO4/c1-2-32-28(31)22(17-19-11-12-19)18-21-7-6-10-25(33-24-8-4-3-5-9-24)26(21)27(30)20-13-15-23(29)16-14-20/h3-10,13-16,19,22H,2,11-12,17-18H2,1H3
InChIKeyRYVOLXPKXCESTK-UHFFFAOYSA-N
MW462.97 g/mol
LogP6.89
Rot. Bonds10

About ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate

ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate (PubChem CID 174370423) has the molecular formula C28H27ClO4 and a molecular weight of 462.97 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate
PubChem CID174370423
Molecular FormulaC28H27ClO4
Molecular Weight462.97 g/mol
Exact Mass462.16
IUPAC Nameethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1C(=O)c1ccc(Cl)cc1)CC1CC1
InChIInChI=1S/C28H27ClO4/c1-2-32-28(31)22(17-19-11-12-19)18-21-7-6-10-25(33-24-8-4-3-5-9-24)26(21)27(30)20-13-15-23(29)16-14-20/h3-10,13-16,19,22H,2,11-12,17-18H2,1H3
InChIKeyRYVOLXPKXCESTK-UHFFFAOYSA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate with MolForge

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Related Compounds

ethyl 2-(cyclohexylmethyl)-3-[2-[hydroxy(diphenyl)silyl]phenyl]propanoate
CID 10743080
[4-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]phenyl]methyl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58607338
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 170452725
1-chloro-4-(2-ethylphenoxy)benzene
CID 59800197
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
[4-[5-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 59755388
[4-[4-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-chlorophenyl)methanone
CID 59847037
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687
ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
CID 143082747
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
ethyl 2-(4-chloro-2-prop-2-enylphenoxy)-3-oxo-3-phenylpropanoate
CID 15907674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate?
The IUPAC name of ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate (CID 174370423) is ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate?
The canonical SMILES for ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate is CCOC(=O)C(Cc1cccc(Oc2ccccc2)c1C(=O)c1ccc(Cl)cc1)CC1CC1.
What is the InChIKey of ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate?
The InChIKey is RYVOLXPKXCESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO4/c1-2-32-28(31)22(17-19-11-12-19)18-21-7-6-10-25(33-24-8-4-3-5-9-24)26(21)27(30)20-13-15-23(29)16-14-20/h3-10,13-16,19,22H,2,11-12,17-18H2,1H3.
What are the key properties of ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate?
ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate has a molecular weight of 462.97 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorobenzoyl)-3-phenoxyphenyl]methyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 174370423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).