bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole

C29H34N2O8 — CID 172950469

IUPACbis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole
SMILESC.CC(=O)O/N=C(\C)c1cc(C2(C)CC2)ccc1O.Cc1noc2ccc(C3(C)CC3)cc12.O=C=O.O=C=O
InChIInChI=1S/C14H17NO3.C12H13NO.2CO2.CH4/c1-9(15-18-10(2)16)12-8-11(4-5-13(12)17)14(3)6-7-14;1-8-10-7-9(12(2)5-6-12)3-4-11(10)14-13-8;2*2-1-3;/h4-5,8,17H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;;;1H4/b15-9+;;;;
InChIKeyLPQRLXDYPOAYAR-PGGSIGJZSA-N
MW538.60 g/mol
LogP5.39
Rot. Bonds4

About bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole

bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole (PubChem CID 172950469) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole.

Molecular Properties

Compound Namebis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole
PubChem CID172950469
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Namebis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole
SMILESC.CC(=O)O/N=C(\C)c1cc(C2(C)CC2)ccc1O.Cc1noc2ccc(C3(C)CC3)cc12.O=C=O.O=C=O
InChIInChI=1S/C14H17NO3.C12H13NO.2CO2.CH4/c1-9(15-18-10(2)16)12-8-11(4-5-13(12)17)14(3)6-7-14;1-8-10-7-9(12(2)5-6-12)3-4-11(10)14-13-8;2*2-1-3;/h4-5,8,17H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;;;1H4/b15-9+;;;;
InChIKeyLPQRLXDYPOAYAR-PGGSIGJZSA-N
XLogP5.39
TPSA153.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carbaldehyde
CID 121258466
lithium;1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylic acid;methyl 1-(3-methyl-1,2-benzoxazol-5-yl)cyclopropane-1-carboxylate;hydroxide
CID 160891165
3,5-dimethyl-1,2-benzoxazole
CID 4283186
2-(3-methyl-1,2-benzoxazol-5-yl)-2-oxoacetic acid
CID 117293081
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
(3-methyl-1,2-benzoxazol-5-yl)boronic acid
CID 90733121
5-(azetidin-3-yloxy)-3-methyl-1,2-benzoxazole
CID 84672184
[(E)-1-(3-cyano-4-pyridinyl)ethylideneamino] acetate
CID 118511288
5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
[1-(4-methoxynaphthalen-1-yl)ethylideneamino] acetate
CID 59148511
6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole
CID 117281046

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole?
The IUPAC name of bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole (CID 172950469) is bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole.
What is the SMILES notation for bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole?
The canonical SMILES for bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole is C.CC(=O)O/N=C(\C)c1cc(C2(C)CC2)ccc1O.Cc1noc2ccc(C3(C)CC3)cc12.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole?
The InChIKey is LPQRLXDYPOAYAR-PGGSIGJZSA-N. The full InChI is InChI=1S/C14H17NO3.C12H13NO.2CO2.CH4/c1-9(15-18-10(2)16)12-8-11(4-5-13(12)17)14(3)6-7-14;1-8-10-7-9(12(2)5-6-12)3-4-11(10)14-13-8;2*2-1-3;/h4-5,8,17H,6-7H2,1-3H3;3-4,7H,5-6H2,1-2H3;;;1H4/b15-9+;;;;.
What are the key properties of bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole?
bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole has a molecular weight of 538.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);[(E)-1-[2-hydroxy-5-(1-methylcyclopropyl)phenyl]ethylideneamino] acetate;methane;3-methyl-5-(1-methylcyclopropyl)-1,2-benzoxazole is sourced from PubChem (CID 172950469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).