methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate

C28H31NO5 — CID 91234373

IUPACmethyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate
SMILESCCCC(=O)N(c1cc(C(=O)OC)ccc1O)C(C)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C28H31NO5/c1-5-9-27(31)29(24-17-23(28(32)33-4)12-14-25(24)30)20(3)22-13-15-26(19(2)16-22)34-18-21-10-7-6-8-11-21/h6-8,10-17,20,30H,5,9,18H2,1-4H3
InChIKeyCCMFQYMXPIJCRC-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.96
Rot. Bonds9

About methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate

methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate (PubChem CID 91234373) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate
PubChem CID91234373
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namemethyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate
SMILESCCCC(=O)N(c1cc(C(=O)OC)ccc1O)C(C)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C28H31NO5/c1-5-9-27(31)29(24-17-23(28(32)33-4)12-14-25(24)30)20(3)22-13-15-26(19(2)16-22)34-18-21-10-7-6-8-11-21/h6-8,10-17,20,30H,5,9,18H2,1-4H3
InChIKeyCCMFQYMXPIJCRC-UHFFFAOYSA-N
XLogP5.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate with MolForge

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Related Compounds

N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
methyl 4-[[2-ethyl-2-(3-methyl-4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybenzoate
CID 59166710
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
ethyl 3-hydroxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 118408203
(4-methoxycarbonyl-2-phenylmethoxyphenyl) pyridine-3-carboxylate;methyl 4-hydroxy-3-phenylmethoxybenzoate;pyridine-3-carboxylic acid
CID 163451120
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865

Frequently Asked Questions

What is the IUPAC name of methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate (CID 91234373) is methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate is CCCC(=O)N(c1cc(C(=O)OC)ccc1O)C(C)c1ccc(OCc2ccccc2)c(C)c1.
What is the InChIKey of methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate?
The InChIKey is CCMFQYMXPIJCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-5-9-27(31)29(24-17-23(28(32)33-4)12-14-25(24)30)20(3)22-13-15-26(19(2)16-22)34-18-21-10-7-6-8-11-21/h6-8,10-17,20,30H,5,9,18H2,1-4H3.
What are the key properties of methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate?
methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate has a molecular weight of 461.56 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[butanoyl-[1-(3-methyl-4-phenylmethoxyphenyl)ethyl]amino]-4-hydroxybenzoate is sourced from PubChem (CID 91234373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).