methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate

C28H31NO5 — CID 59166710

IUPACmethyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate
SMILESCCC(CC)(C(=O)Nc1ccc(C(=O)OC)cc1O)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C28H31NO5/c1-5-28(6-2,27(32)29-23-14-12-21(17-24(23)30)26(31)33-4)22-13-15-25(19(3)16-22)34-18-20-10-8-7-9-11-20/h7-17,30H,5-6,18H2,1-4H3,(H,29,32)
InChIKeyDHBLVCMSCPGVSM-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.76
Rot. Bonds9

About methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate

methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate (PubChem CID 59166710) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate
PubChem CID59166710
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate
SMILESCCC(CC)(C(=O)Nc1ccc(C(=O)OC)cc1O)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C28H31NO5/c1-5-28(6-2,27(32)29-23-14-12-21(17-24(23)30)26(31)33-4)22-13-15-25(19(3)16-22)34-18-20-10-8-7-9-11-20/h7-17,30H,5-6,18H2,1-4H3,(H,29,32)
InChIKeyDHBLVCMSCPGVSM-UHFFFAOYSA-N
XLogP5.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate with MolForge

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Related Compounds

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate
CID 91234373
methyl 5-[4-(3-methyl-4-phenylmethoxyphenyl)heptan-4-yl]-1H-pyrrole-2-carboxylate
CID 177395567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate (CID 59166710) is methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate is CCC(CC)(C(=O)Nc1ccc(C(=O)OC)cc1O)c1ccc(OCc2ccccc2)c(C)c1.
What is the InChIKey of methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate?
The InChIKey is DHBLVCMSCPGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-5-28(6-2,27(32)29-23-14-12-21(17-24(23)30)26(31)33-4)22-13-15-25(19(3)16-22)34-18-20-10-8-7-9-11-20/h7-17,30H,5-6,18H2,1-4H3,(H,29,32).
What are the key properties of methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate?
methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate has a molecular weight of 461.56 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 59166710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).