tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate

C29H36N2O7 — CID 16735784

IUPACtert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate
SMILESCONC(=O)c1cc(/C(=C\CCCC(=O)OC(C)(C)C)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C29H36N2O7/c1-17-13-19(15-22(25(17)35-7)27(33)30-36-8)21(11-9-10-12-24(32)38-29(3,4)5)20-14-18(2)26-23(16-20)31(6)28(34)37-26/h11,13-16H,9-10,12H2,1-8H3,(H,30,33)/b21-11+
InChIKeyUFXGNPYICJHKOU-SRZZPIQSSA-N
MW524.61 g/mol
LogP4.99
Rot. Bonds9

About tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate

tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate (PubChem CID 16735784) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate
PubChem CID16735784
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Nametert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate
SMILESCONC(=O)c1cc(/C(=C\CCCC(=O)OC(C)(C)C)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C29H36N2O7/c1-17-13-19(15-22(25(17)35-7)27(33)30-36-8)21(11-9-10-12-24(32)38-29(3,4)5)20-14-18(2)26-23(16-20)31(6)28(34)37-26/h11,13-16H,9-10,12H2,1-8H3,(H,30,33)/b21-11+
InChIKeyUFXGNPYICJHKOU-SRZZPIQSSA-N
XLogP4.99
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-(1-(3,7-dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-6-methoxy-6-oxohex-1-enyl)-2-methoxy-3-methylbenzoate
CID 6483639
Benzoic acid, 5-[(1E)-1-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-methoxy-6-oxo-1-hexenyl]-2-methoxy-3-methyl-, methyl ester
CID 6483643
Methyl 6,6-bis(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 6483645
5-Hexenoic acid, 6-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-[3-[(Z)-fluoro(methoxyimino)methyl]-4-methoxy-5-methylphenyl]-, methyl ester, (5E)-
CID 16735515
S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyimino-hex-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate
CID 127044752
methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 6483644
methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 44427973
7-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-(3-methylbut-2-enyl)-1,3-benzoxazol-2-one
CID 168289254
3-[(5-Acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2117176
(E,1Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-N-methoxy-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enimidoyl chloride
CID 44425063
Benzoic acid, 5-[(1Z)-1-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-methoxy-6-oxo-1-hexenyl]-2-methoxy-, methyl ester
CID 6483641
N-[cyano(2-methoxyphenyl)methyl]-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxamide
CID 75438483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate?
The IUPAC name of tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate (CID 16735784) is tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate.
What is the SMILES notation for tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate?
The canonical SMILES for tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate is CONC(=O)c1cc(/C(=C\CCCC(=O)OC(C)(C)C)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC.
What is the InChIKey of tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate?
The InChIKey is UFXGNPYICJHKOU-SRZZPIQSSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-17-13-19(15-22(25(17)35-7)27(33)30-36-8)21(11-9-10-12-24(32)38-29(3,4)5)20-14-18(2)26-23(16-20)31(6)28(34)37-26/h11,13-16H,9-10,12H2,1-8H3,(H,30,33)/b21-11+.
What are the key properties of tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate?
tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate has a molecular weight of 524.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate is sourced from PubChem (CID 16735784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).