sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate

C28H30NNaO6 — CID 142688168

IUPACsodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
SMILESCCCO/N=C(\COc1cc(CC(=O)[O-])cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C28H31NO6.Na/c1-4-13-33-29-27(22-9-8-12-24(17-22)35-23-10-6-5-7-11-23)19-32-25-14-21(16-28(30)31)15-26(18-25)34-20(2)3;/h5-12,14-15,17-18,20H,4,13,16,19H2,1-3H3,(H,30,31);/q;+1/p-1/b29-27+;
InChIKeyAZUFPMVGOXHGCY-HEKQOYCRSA-M
MW499.54 g/mol
LogP1.77
Rot. Bonds13

About sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate

sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate (PubChem CID 142688168) has the molecular formula C28H30NNaO6 and a molecular weight of 499.54 g/mol. Its IUPAC name is sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
PubChem CID142688168
Molecular FormulaC28H30NNaO6
Molecular Weight499.54 g/mol
Exact Mass499.20
IUPAC Namesodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
SMILESCCCO/N=C(\COc1cc(CC(=O)[O-])cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C28H31NO6.Na/c1-4-13-33-29-27(22-9-8-12-24(17-22)35-23-10-6-5-7-11-23)19-32-25-14-21(16-28(30)31)15-26(18-25)34-20(2)3;/h5-12,14-15,17-18,20H,4,13,16,19H2,1-3H3,(H,30,31);/q;+1/p-1/b29-27+;
InChIKeyAZUFPMVGOXHGCY-HEKQOYCRSA-M
XLogP1.77
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
CID 87817381
2-[3-[2-(methoxyamino)-2-(3-phenoxyphenyl)ethenoxy]-5-propan-2-yloxyphenyl]acetic acid
CID 90709110
2-(3-phenoxyphenoxy)acetate
CID 22411603
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
2-ethoxy-3-[3-[2-ethoxyimino-2-(4-phenoxyphenyl)ethoxy]phenyl]propanoic acid
CID 73005049
sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate
CID 142688179
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141440211
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
CID 87813004
dipropyl 2-[1-(3-phenoxyphenyl)ethylideneamino]propanedioate
CID 156787681

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate?
The IUPAC name of sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate (CID 142688168) is sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate.
What is the SMILES notation for sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate?
The canonical SMILES for sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate is CCCO/N=C(\COc1cc(CC(=O)[O-])cc(OC(C)C)c1)c1cccc(Oc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate?
The InChIKey is AZUFPMVGOXHGCY-HEKQOYCRSA-M. The full InChI is InChI=1S/C28H31NO6.Na/c1-4-13-33-29-27(22-9-8-12-24(17-22)35-23-10-6-5-7-11-23)19-32-25-14-21(16-28(30)31)15-26(18-25)34-20(2)3;/h5-12,14-15,17-18,20H,4,13,16,19H2,1-3H3,(H,30,31);/q;+1/p-1/b29-27+;.
What are the key properties of sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate?
sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate has a molecular weight of 499.54 g/mol, XLogP of 1.77, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate is sourced from PubChem (CID 142688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).