ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate

C27H29NO5 — CID 54459702

IUPACethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(N)=O)c1ccccc1C
InChIInChI=1S/C27H29NO5/c1-3-31-26(29)16-15-24(22-12-8-7-9-19(22)2)33-25-17-21(13-14-23(25)27(28)30)32-18-20-10-5-4-6-11-20/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,28,30)
InChIKeyXATDKIOAZDUSEU-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.14
Rot. Bonds11

About ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate

ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate (PubChem CID 54459702) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
PubChem CID54459702
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Nameethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(N)=O)c1ccccc1C
InChIInChI=1S/C27H29NO5/c1-3-31-26(29)16-15-24(22-12-8-7-9-19(22)2)33-25-17-21(13-14-23(25)27(28)30)32-18-20-10-5-4-6-11-20/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,28,30)
InChIKeyXATDKIOAZDUSEU-UHFFFAOYSA-N
XLogP5.14
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
2,4-diethoxybenzamide
CID 17145726
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid
CID 67621689
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate (CID 54459702) is ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate is CCOC(=O)CCC(Oc1cc(OCc2ccccc2)ccc1C(N)=O)c1ccccc1C.
What is the InChIKey of ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate?
The InChIKey is XATDKIOAZDUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-31-26(29)16-15-24(22-12-8-7-9-19(22)2)33-25-17-21(13-14-23(25)27(28)30)32-18-20-10-5-4-6-11-20/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,28,30).
What are the key properties of ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate?
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate has a molecular weight of 447.53 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 54459702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).