4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate

C29H43NO5 — CID 127039939

IUPAC4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OC(C)CCO)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H43NO5/c1-9-29(10-2,22-12-14-24(20(4)18-22)34-19-26(32)28(6,7)8)25-15-13-23(30(25)11-3)27(33)35-21(5)16-17-31/h12-15,18,21,31H,9-11,16-17,19H2,1-8H3
InChIKeyFVPJYEHIDNISBW-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.84
Rot. Bonds12

About 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate

4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate (PubChem CID 127039939) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
PubChem CID127039939
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
SMILESCCn1c(C(=O)OC(C)CCO)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H43NO5/c1-9-29(10-2,22-12-14-24(20(4)18-22)34-19-26(32)28(6,7)8)25-15-13-23(30(25)11-3)27(33)35-21(5)16-17-31/h12-15,18,21,31H,9-11,16-17,19H2,1-8H3
InChIKeyFVPJYEHIDNISBW-UHFFFAOYSA-N
XLogP5.84
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
CID 127039940
dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
CID 73347981
N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
CID 127041316
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 127039937
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate (CID 127039939) is 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate is CCn1c(C(=O)OC(C)CCO)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
The InChIKey is FVPJYEHIDNISBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO5/c1-9-29(10-2,22-12-14-24(20(4)18-22)34-19-26(32)28(6,7)8)25-15-13-23(30(25)11-3)27(33)35-21(5)16-17-31/h12-15,18,21,31H,9-11,16-17,19H2,1-8H3.
What are the key properties of 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate?
4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 127039939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).