ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate

C29H40N2O6 — CID 143059938

IUPACethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate
SMILESCC.CC/C(=C\N=C(/CC)NC(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1)C(=O)OC
InChIInChI=1S/C27H34N2O6.C2H6/c1-6-21(27(31)33-5)16-28-25(7-2)29-26(30)22-13-23(34-18-20-11-9-8-10-12-20)15-24(14-22)35-19(3)17-32-4;1-2/h8-16,19H,6-7,17-18H2,1-5H3,(H,28,29,30);1-2H3/b21-16+;
InChIKeyWWDUJIOLHLNNJO-JEBHESKQSA-N
MW512.65 g/mol
LogP5.71
Rot. Bonds12

About ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate

ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate (PubChem CID 143059938) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate.

Molecular Properties

Compound Nameethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate
PubChem CID143059938
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Nameethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate
SMILESCC.CC/C(=C\N=C(/CC)NC(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1)C(=O)OC
InChIInChI=1S/C27H34N2O6.C2H6/c1-6-21(27(31)33-5)16-28-25(7-2)29-26(30)22-13-23(34-18-20-11-9-8-10-12-20)15-24(14-22)35-19(3)17-32-4;1-2/h8-16,19H,6-7,17-18H2,1-5H3,(H,28,29,30);1-2H3/b21-16+;
InChIKeyWWDUJIOLHLNNJO-JEBHESKQSA-N
XLogP5.71
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143336323
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921195
N-[(Z)-1-amino-3-(methylamino)but-2-enylidene]-3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzamide
CID 143391885
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate?
The IUPAC name of ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate (CID 143059938) is ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate.
What is the SMILES notation for ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate?
The canonical SMILES for ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate is CC.CC/C(=C\N=C(/CC)NC(=O)c1cc(OCc2ccccc2)cc(OC(C)COC)c1)C(=O)OC.
What is the InChIKey of ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate?
The InChIKey is WWDUJIOLHLNNJO-JEBHESKQSA-N. The full InChI is InChI=1S/C27H34N2O6.C2H6/c1-6-21(27(31)33-5)16-28-25(7-2)29-26(30)22-13-23(34-18-20-11-9-8-10-12-20)15-24(14-22)35-19(3)17-32-4;1-2/h8-16,19H,6-7,17-18H2,1-5H3,(H,28,29,30);1-2H3/b21-16+;.
What are the key properties of ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate?
ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate has a molecular weight of 512.65 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E)-2-[[1-[[3-(1-methoxypropan-2-yloxy)-5-phenylmethoxybenzoyl]amino]propylideneamino]methylidene]butanoate is sourced from PubChem (CID 143059938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).