(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid

C22H23NO7 — CID 23948276

IUPAC(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)C(C)(C)/C=C/C(=O)O)cc1O
InChIInChI=1S/C22H23NO7/c1-22(2,12-11-18(25)26)19(15-9-10-17(29-3)16(24)13-15)30-21(28)23-20(27)14-7-5-4-6-8-14/h4-13,19,24H,1-3H3,(H,25,26)(H,23,27,28)/b12-11+/t19-/m0/s1
InChIKeyTVLGTWRJEKRZKB-CVTTXWKISA-N
MW413.43 g/mol
LogP3.68
Rot. Bonds7

About (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid

(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid (PubChem CID 23948276) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid
PubChem CID23948276
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCOc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)C(C)(C)/C=C/C(=O)O)cc1O
InChIInChI=1S/C22H23NO7/c1-22(2,12-11-18(25)26)19(15-9-10-17(29-3)16(24)13-15)30-21(28)23-20(27)14-7-5-4-6-8-14/h4-13,19,24H,1-3H3,(H,25,26)(H,23,27,28)/b12-11+/t19-/m0/s1
InChIKeyTVLGTWRJEKRZKB-CVTTXWKISA-N
XLogP3.68
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,1R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23892374
[(E,1R,2R)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23976369
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320
N-[N'-(3-hydroxy-4-methoxyphenyl)carbamimidoyl]benzamide
CID 142011793
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23948282
(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23836490
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
(E,6R,7R)-7-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23892358
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(3-fluoro-4-hydroxyphenyl)-6-methylhept-2-enoic acid
CID 23892658
2-bromo-2-(3-hydroxy-4-methoxyphenyl)acetaldehyde
CID 90358895
2-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutanoic acid
CID 83842745
(E)-3-[3-(benzoylcarbamothioylamino)-4-methoxyphenyl]prop-2-enoic acid
CID 91688642

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid (CID 23948276) is (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid is COc1ccc([C@H](OC(=O)NC(=O)c2ccccc2)C(C)(C)/C=C/C(=O)O)cc1O.
What is the InChIKey of (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The InChIKey is TVLGTWRJEKRZKB-CVTTXWKISA-N. The full InChI is InChI=1S/C22H23NO7/c1-22(2,12-11-18(25)26)19(15-9-10-17(29-3)16(24)13-15)30-21(28)23-20(27)14-7-5-4-6-8-14/h4-13,19,24H,1-3H3,(H,25,26)(H,23,27,28)/b12-11+/t19-/m0/s1.
What are the key properties of (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid?
(E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid has a molecular weight of 413.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(benzoylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 23948276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).