prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate

C23H27NO5 — CID 152950467

IUPACprop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(COCC(=O)[C@H](C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C23H27NO5/c1-3-12-29-23(27)24-14-19-4-6-20(7-5-19)15-28-16-22(26)17(2)13-18-8-10-21(25)11-9-18/h3-11,17,25H,1,12-16H2,2H3,(H,24,27)/t17-/m1/s1
InChIKeyUOPJKCBQJBACKN-QGZVFWFLSA-N
MW397.47 g/mol
LogP3.77
Rot. Bonds11

About prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate

prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate (PubChem CID 152950467) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate
PubChem CID152950467
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameprop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(COCC(=O)[C@H](C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C23H27NO5/c1-3-12-29-23(27)24-14-19-4-6-20(7-5-19)15-28-16-22(26)17(2)13-18-8-10-21(25)11-9-18/h3-11,17,25H,1,12-16H2,2H3,(H,24,27)/t17-/m1/s1
InChIKeyUOPJKCBQJBACKN-QGZVFWFLSA-N
XLogP3.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
CID 123602498
prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
CID 123763857
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017
[4-[4-(prop-2-enoxycarbonylamino)phenyl]phenyl]methyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
CID 11113084
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
CID 155887479
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate?
The IUPAC name of prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate (CID 152950467) is prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(COCC(=O)[C@H](C)Cc2ccc(O)cc2)cc1.
What is the InChIKey of prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate?
The InChIKey is UOPJKCBQJBACKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-12-29-23(27)24-14-19-4-6-20(7-5-19)15-28-16-22(26)17(2)13-18-8-10-21(25)11-9-18/h3-11,17,25H,1,12-16H2,2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate?
prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate has a molecular weight of 397.47 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[[4-[[(3R)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutoxy]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 152950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).