ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

C26H42N2O7 — CID 145115224

IUPACethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESC=C/C=C(\C)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(=O)C(C)C.CC.CC
InChIInChI=1S/C22H30N2O7.2C2H6/c1-7-8-15(4)11-16(5)31-18(25)12-24-21(26)19-20(17(28-6)9-10-23-19)29-13-30-22(27)14(2)3;2*1-2/h7-10,14,16H,1,11-13H2,2-6H3,(H,24,26);2*1-2H3/b15-8+;;
InChIKeyYGIDXFUEAJCISQ-OLIKVXRNSA-N
MW494.63 g/mol
LogP4.86
Rot. Bonds12

About ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate

ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 145115224) has the molecular formula C26H42N2O7 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Nameethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID145115224
Molecular FormulaC26H42N2O7
Molecular Weight494.63 g/mol
Exact Mass494.30
IUPAC Nameethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESC=C/C=C(\C)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(=O)C(C)C.CC.CC
InChIInChI=1S/C22H30N2O7.2C2H6/c1-7-8-15(4)11-16(5)31-18(25)12-24-21(26)19-20(17(28-6)9-10-23-19)29-13-30-22(27)14(2)3;2*1-2/h7-10,14,16H,1,11-13H2,2-6H3,(H,24,26);2*1-2H3/b15-8+;;
InChIKeyYGIDXFUEAJCISQ-OLIKVXRNSA-N
XLogP4.86
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate;phenol
CID 145115678
1,1-bis(4-chloro-2-methoxyphenyl)propan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]acetate
CID 145114382
hexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 146481386
[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate
CID 18681702
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
1-(4-fluoro-2-propoxyphenyl)propan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148772
[4-methoxy-2-[[1-oxo-1-[(2S,3R)-3-phenylheptan-2-yl]oxypropan-2-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 121455292
[2-[[1-[2-(3-chloro-2-pyridinyl)propoxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 171560950
1-(2-chloro-4-fluorophenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115749
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 147022433
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl 2-methylpropanoate
CID 145114247

Frequently Asked Questions

What is the IUPAC name of ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 145115224) is ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is C=C/C=C(\C)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1OCOC(=O)C(C)C.CC.CC.
What is the InChIKey of ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is YGIDXFUEAJCISQ-OLIKVXRNSA-N. The full InChI is InChI=1S/C22H30N2O7.2C2H6/c1-7-8-15(4)11-16(5)31-18(25)12-24-21(26)19-20(17(28-6)9-10-23-19)29-13-30-22(27)14(2)3;2*1-2/h7-10,14,16H,1,11-13H2,2-6H3,(H,24,26);2*1-2H3/b15-8+;;.
What are the key properties of ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate?
ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 494.63 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-methoxy-2-[[2-[(4E)-4-methylhepta-4,6-dien-2-yl]oxy-2-oxoethyl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 145115224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).